N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 636552
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C24H28N2O5/c1-16(2)31-19-9-6-17(7-10-19)14-26(20-5-3-4-12-25-23(20)27)24(28)18-8-11-21-22(13-18)30-15-29-21/h6-11,13,16,20H,3-5,12,14-15H2,1-2H3,(H,25,27)/t20-/m0/s1
• InChIKey: HAOPJUHLVUYPNG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(4-isopropoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(4-isopropoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1916957
• LogD (pH = 7.4): 3.1916955
• Log P: 3.1916957
• Molar Refractivity: 115.6307 cm^3
• Polarizability: 44.803528 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -3.89
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5