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

• ChemBase ID: 345462
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc2c(c1)OCO2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C27H27N3O5/c31-26-23(6-2-4-14-29-26)30(27(32)20-9-12-24-25(15-20)35-18-34-24)16-19-7-10-22(11-8-19)33-17-21-5-1-3-13-28-21/h1,3,5,7-13,15,23H,2,4,6,14,16-18H2,(H,29,31)/t23-/m0/s1
• InChIKey: KYQISNWVUQLRHX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9987109
• LogD (pH = 7.4): 3.006485
• Log P: 3.0065854
• Molar Refractivity: 128.3968 cm^3
• Polarizability: 49.80973 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.12
• LOG S: -4.48
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 7