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

• ChemBase编号: 345462
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.502795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9987109
• LogD (pH = 7.4): 3.006485
• Log P: 3.0065854
• 摩尔折射率: 128.3968 cm^3
• 极化性: 49.80973 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.48
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 7