N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methylphenyl)propanamide

• ChemBase编号: 381711
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N1CCOCC1)CN(C1CC1)C(=O)CCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N1CCOCC1)F
• InChI: InChI=1S/C27H30FN3O2/c1-19-2-4-20(5-3-19)6-11-26(32)31(24-9-10-24)18-22-16-21-7-8-23(28)17-25(21)29-27(22)30-12-14-33-15-13-30/h2-5,7-8,16-17,24H,6,9-15,18H2,1H3
• InChIKey: PVSKERDPPJEHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methylphenyl)propanamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.088075
• LogD (pH = 7.4): 5.1824384
• Log P: 5.183789
• 摩尔折射率: 128.4015 cm^3
• 极化性: 49.77928 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -6.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7