N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(4-methylphenyl)propanamide

• ChemBase编号: 509387
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCc1ccc(cc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCc1ccc(cc1)C)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C29H33N3O4/c1-20-8-10-21(11-9-20)12-15-27(33)32(19-23-7-6-16-36-23)18-22-17-24-25(34-4)13-14-26(35-5)28(24)30-29(22)31(2)3/h6-11,13-14,16-17H,12,15,18-19H2,1-5H3
• InChIKey: QEEWIKGAADFPII-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-(4-methylphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(4-methylphenyl)propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2357078
• LogD (pH = 7.4): 5.26304
• Log P: 5.2634
• 摩尔折射率: 141.8293 cm^3
• 极化性: 55.03238 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.88
• LOG S: -6.17
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7