3-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-7-fluoro-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 502371
• 分子式: C24H20ClFN2O
• 平均质量: 406.8798032
• 单一同位素质量: 406.12481917
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)C)CNC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NCc1cc2ccc(cc2n(c1=O)C)F
• InChI: InChI=1S/C24H20ClFN2O/c1-28-22-14-21(26)12-9-18(22)13-19(24(28)29)15-27-23(16-5-3-2-4-6-16)17-7-10-20(25)11-8-17/h2-14,23,27H,15H2,1H3
• InChIKey: BATAKWQVKLNRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-7-fluoro-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-7-fluoro-1-methylquinolin-2-one
• 别名: 3-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-7-fluoro-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.969005
• LogD (pH = 7.4): 4.6640997
• Log P: 5.1571465
• 摩尔折射率: 114.8756 cm^3
• 极化性: 43.891132 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.03
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5