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

• ChemBase编号: 612083
• 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)c1cc(OC)ccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCCC1)OC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33N3O6/c1-37-24-8-6-7-22(16-24)32(36)35(18-21-9-10-27-29(15-21)41-20-40-27)19-23-17-25-26(38-2)11-12-28(39-3)30(25)33-31(23)34-13-4-5-14-34/h6-12,15-17H,4-5,13-14,18-20H2,1-3H3
• InChIKey: JPVNVCJEXMIPHU-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}-3-methoxybenzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-methoxybenzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-3-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: 60.430515 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: -5.16
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6