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

• ChemBase编号: 327788
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(cc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)C)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H29N3O4/c1-18-8-10-19(11-9-18)27(31)30(17-21-7-6-14-34-21)16-20-15-22-23(32-4)12-13-24(33-5)25(22)28-26(20)29(2)3/h6-15H,16-17H2,1-5H3
• InChIKey: ONEVVANZWLOKMR-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)-4-methylbenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methylbenzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8109784
• LogD (pH = 7.4): 4.838306
• Log P: 4.838666
• 摩尔折射率: 133.1769 cm^3
• 极化性: 51.12572 Å^3
• 极化表面积: 68.04 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: 5
• 质子供体: 0
• Log P: 5.19
• LOG S: -6.74
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5