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

• ChemBase编号: 841917
• 分子式: C29H29N3O6
• 平均质量: 515.55706
• 单一同位素质量: 515.20563566
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)c1cc2c(OCO2)cc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc3c(c1)OCO3)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C29H29N3O6/c1-34-23-9-10-25(35-2)27-22(23)14-20(28(30-27)31-11-3-4-12-31)16-32(17-21-6-5-13-36-21)29(33)19-7-8-24-26(15-19)38-18-37-24/h5-10,13-15H,3-4,11-12,16-18H2,1-2H3
• InChIKey: AKDRJJNEJMXQKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.330443
• LogD (pH = 7.4): 4.353967
• Log P: 4.3542757
• 摩尔折射率: 141.4436 cm^3
• 极化性: 54.78571 Å^3
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.12
• LOG S: -5.74
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 6