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

• ChemBase编号: 472502
• 分子式: C30H32N2O7
• 平均质量: 532.58428
• 单一同位素质量: 532.22095137
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2ccc3c(c2)OCO3)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C30H32N2O7/c1-35-24-13-21(14-25(16-24)36-2)18-37-23-9-6-20(7-10-23)17-32(26-5-3-4-12-31-29(26)33)30(34)22-8-11-27-28(15-22)39-19-38-27/h6-11,13-16,26H,3-5,12,17-19H2,1-2H3,(H,31,33)/t26-/m0/s1
• InChIKey: QNMOMCHAUIPZNB-SANMLTNESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.503239
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8274434
• LogD (pH = 7.4): 3.8274431
• Log P: 3.8274434
• 摩尔折射率: 144.0023 cm^3
• 极化性: 55.75369 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.74
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 7