N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE|3-Benzylaminocarbonylphenyl-Alpha-D-Galactoside|N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide|N-BENZYL-3-(3,4,5...

General Information

Structure

Molecular Formula

C₂₀H₂₃NO₇

Molecular Mass

389.39912

Exact Mass

389.14745208

Charge

InChI

InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1

InChIKey

FSMWGHKWKYCPKE-QTVCLEQKSA-N

Canonic Smiles

OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O

Isomeric Smiles

[C@@H]1(Oc2cccc(c2)C(=O)NCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O1)CO

Calculated Properties

JChem

Acid pKa

12.198146

H Acceptors

H Donor

LogD (pH = 5.5)

0.20040171

LogD (pH = 7.4)

0.20039497

Log P

0.20040187

Molar Refractivity

98.771

Polarizability

38.8427

Polar Surface Area

128.48

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.4

LOG S

-2.19

Solubility (Water)

2.49e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDEN-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE3-Benzylaminocarbonylphenyl-Alpha-D-GalactosideBAPG

IUPAC name

N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

IUPAC Traditional name

N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

Names and Identifiers

Registration numbers

PubChem SID

46506063160966568

PubChem CID

445579

Registration numbers

Properties