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

• ChemBase编号: 638262
• 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)c1cocc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccoc1)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C29H29N3O6/c1-34-23-7-8-25(35-2)27-22(23)14-21(28(30-27)31-10-3-4-11-31)16-32(29(33)20-9-12-36-17-20)15-19-5-6-24-26(13-19)38-18-37-24/h5-9,12-14,17H,3-4,10-11,15-16,18H2,1-2H3
• InChIKey: QENOONPLAQIHBO-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}furan-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}furan-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.4104414
• LogD (pH = 7.4): 4.4339657
• Log P: 4.4342747
• 摩尔折射率: 141.5661 cm^3
• 极化性: 54.789917 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: 4.89
• LOG S: -4.57
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 6