N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-4-methoxybenzamide

• ChemBase编号: 494041
• 分子式: C32H33N3O6
• 平均质量: 555.62092
• 单一同位素质量: 555.23693579
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)c1ccc(cc1)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCCC1)OC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33N3O6/c1-37-24-9-7-22(8-10-24)32(36)35(18-21-6-11-27-29(16-21)41-20-40-27)19-23-17-25-26(38-2)12-13-28(39-3)30(25)33-31(23)34-14-4-5-15-34/h6-13,16-17H,4-5,14-15,18-20H2,1-3H3
• InChIKey: ZCVKDZIIVQXHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-4-methoxybenzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-4-methoxybenzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-4-methoxybenzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 5.1125245
• LogD (pH = 7.4): 5.1360493
• Log P: 5.136358
• 摩尔折射率: 155.5159 cm^3
• 极化性: 60.429897 Å^3
• 极化表面积: 82.59 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: 0
• Log P: 5.94
• LOG S: -5.15
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6