CAS 55804-67-6|5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one|5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one...

General Information

Structure

Molecular Formula

C₁₇H₁₇NO₃

Molecular Mass

283.32178

Exact Mass

283.12084341

Charge

InChI

InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3

InChIKey

JBPCDMSEJVCNGV-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4

Isomeric Smiles

CC(=O)c1cc2cc3c4N(CCC3)CCCc4c2oc1=O

Calculated Properties

JChem

Acid pKa

18.367086

H Acceptors

H Donor

LogD (pH = 5.5)

2.7720883

LogD (pH = 7.4)

2.7771218

Log P

2.7771864

Molar Refractivity

81.4238

Polarizability

30.032972

Polar Surface Area

46.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraen-4-one

Synonyms

COUMARIN 334Coumarin 334

IUPAC name

5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraen-4-one

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number

EC Number