N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 400476
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1cc2c(OCO2)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)OCO2)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C24H27N3O5/c1-26(2)23-18(11-16-5-7-19(30-4)13-20(16)25-23)14-27(9-10-29-3)24(28)17-6-8-21-22(12-17)32-15-31-21/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: VZUPHKTYXCDIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-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): 2.7187657
• LogD (pH = 7.4): 3.2599661
• Log P: 3.274454
• 摩尔折射率: 121.4794 cm^3
• 极化性: 47.21824 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.14
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5