N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 705340
• 分子式: C29H33N3O5
• 平均质量: 503.58942
• 单一同位素质量: 503.24202117
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCc1c(OC)cccc1)Cc1occc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)Cc1ccco1
• InChI: InChI=1S/C29H33N3O5/c1-31(2)29-21(17-23-25(35-4)13-14-26(36-5)28(23)30-29)18-32(19-22-10-8-16-37-22)27(33)15-12-20-9-6-7-11-24(20)34-3/h6-11,13-14,16-17H,12,15,18-19H2,1-5H3
• InChIKey: VRISYMUVPOGOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5646152
• LogD (pH = 7.4): 4.591947
• Log P: 4.5923076
• 摩尔折射率: 143.2513 cm^3
• 极化性: 55.77829 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.3
• LOG S: -5.29
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7