CAS 1218790-49-8|4-(2-丙炔基氨基甲酰)苯基硼酸频哪醇酯|[4-(丙-2-炔基胺-1-羰基)苯基]硼酸频哪醇酯|N-(prop-2-yn-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide|N-(2-Propynyl)-4-(4,4,5,5-tetrameth...

General Information

Structure

Molecular Formula

C₁₆H₂₀BNO₃

Molecular Mass

285.1459

Exact Mass

285.15362391

Charge

InChI

InChI=1S/C16H20BNO3/c1-6-11-18-14(19)12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17/h1,7-10H,11H2,2-5H3,(H,18,19)

InChIKey

BUZIZNWTLHGQQO-UHFFFAOYSA-N

Canonic Smiles

C#CCNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)NCC#C

Calculated Properties

JChem

Acid pKa

14.1568575

H Acceptors

H Donor

LogD (pH = 5.5)

3.0718

LogD (pH = 7.4)

3.0718

Log P

3.0718

Molar Refractivity

77.2684

Polarizability

31.256521

Polar Surface Area

47.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(2-丙炔基氨基甲酰)苯基硼酸频哪醇酯[4-(丙-2-炔基胺-1-羰基)苯基]硼酸频哪醇酯N-(2-Propynyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide[4-(Prop-2-ynylamine-1-carbonyl)phenyl]boronic acid pinacol ester4-(2-Propynylcarbamoyl)phenylboronic acid pinacol esterN-(2-丙炔基)-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)苯甲酰胺4-(Propargylaminocarbonyl)benzeneboronic acid pinacol esterN-(1-Propyn-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide4-(炔丙基胺羰基)苯硼酸频哪醇酯

IUPAC Traditional name

N-(prop-2-yn-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

IUPAC name

N-(prop-2-yn-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Names and Identifiers

Registration numbers

CAS Number

1218790-49-8

MDL Number

MFCD11113041

PubChem CID

46739749