7-chloro-3-({[(4-fluorophenyl)methyl]amino}methyl)-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 655165
• 分子式: C23H19ClFN3O
• 平均质量: 407.8678632
• 单一同位素质量: 407.12006814
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCc1ccc(F)cc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCc1ccc(cc1)F
• InChI: InChI=1S/C23H19ClFN3O/c24-19-7-6-17-11-18(14-26-13-16-4-8-20(25)9-5-16)23(29)28(22(17)12-19)15-21-3-1-2-10-27-21/h1-12,26H,13-15H2
• InChIKey: LVNPIMMRSPKWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-({[(4-fluorophenyl)methyl]amino}methyl)-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-({[(4-fluorophenyl)methyl]amino}methyl)-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 7-chloro-3-{[(4-fluorobenzyl)amino]methyl}-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3557327
• LogD (pH = 7.4): 3.1019888
• Log P: 3.9611785
• 摩尔折射率: 112.5263 cm^3
• 极化性: 43.00001 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.63
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6