N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 422932
• 分子式: C27H28FN3O3
• 平均质量: 461.5279232
• 单一同位素质量: 461.21146999
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)CCc1c(OC)cccc1)Cc1occc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C27H28FN3O3/c1-30(2)27-21(15-20-10-12-22(28)16-24(20)29-27)17-31(18-23-8-6-14-34-23)26(32)13-11-19-7-4-5-9-25(19)33-3/h4-10,12,14-16H,11,13,17-18H2,1-3H3
• InChIKey: GPFXWTPMXKTRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.929713
• LogD (pH = 7.4): 5.048597
• Log P: 5.050352
• 摩尔折射率: 130.5413 cm^3
• 极化性: 50.38506 Å^3
• 极化表面积: 58.81 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.75
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7