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

• ChemBase ID: 500459
• Molecular Formular: C29H31N3O5
• Molecular Mass: 501.57354
• Monoisotopic Mass: 501.22637111
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N3O5/c33-28-25(7-1-2-15-31-28)32(29(34)23-10-13-26-27(17-23)37-20-36-26)19-22-8-11-24(12-9-22)35-16-4-6-21-5-3-14-30-18-21/h3,5,8-14,17-18,25H,1-2,4,6-7,15-16,19-20H2,(H,31,33)/t25-/m0/s1
• InChIKey: OISYBYPQBPJJHZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.37906
• LogD (pH = 7.4): 3.652879
• Log P: 3.6583433
• Molar Refractivity: 138.275 cm^3
• Polarizability: 53.414906 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.83
• LOG S: -4.91
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 9