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

• ChemBase编号: 601800
• 分子式: C31H25ClN2O6
• 平均质量: 556.993
• 单一同位素质量: 556.14011421
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)c1cocc1)Cc1cc2c(OCO2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccoc1)Cc1ccc3c(c1)OCO3)c(n2)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C31H25ClN2O6/c1-36-25-8-9-27(37-2)30-24(25)14-22(29(33-30)20-4-3-5-23(32)13-20)16-34(31(35)21-10-11-38-17-21)15-19-6-7-26-28(12-19)40-18-39-26/h3-14,17H,15-16,18H2,1-2H3
• InChIKey: GAAZXBDRSXUBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}furan-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.9630527
• LogD (pH = 7.4): 5.963095
• Log P: 5.963096
• 摩尔折射率: 148.852 cm^3
• 极化性: 59.818924 Å^3
• 极化表面积: 83.26 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: 5.66
• LOG S: -4.85
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6