N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 326038
• 分子式: C31H33N3O5
• 平均质量: 527.61082
• 单一同位素质量: 527.24202117
• SMILES: n1c2c(cc(c1c1ccc(cc1)C)CN(C(=O)c1cc3c(OCO3)cc1)CCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc3c(c1)OCO3)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C31H33N3O5/c1-20-6-8-21(9-7-20)29-23(16-24-25(36-4)12-13-27(37-5)30(24)32-29)18-34(15-14-33(2)3)31(35)22-10-11-26-28(17-22)39-19-38-26/h6-13,16-17H,14-15,18-19H2,1-5H3
• InChIKey: RDRGKEOVXPKLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-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): 2.17215
• LogD (pH = 7.4): 3.927979
• Log P: 5.0263987
• 摩尔折射率: 149.9815 cm^3
• 极化性: 60.335575 Å^3
• 极化表面积: 73.36 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: 5.86
• LOG S: -3.23
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6