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

• ChemBase编号: 657267
• 分子式: C29H23ClFN3O
• 平均质量: 483.9638232
• 单一同位素质量: 483.15136827
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC(c1ccc(cc1)Cl)c1ccccc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NCc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F
• InChI: InChI=1S/C29H23ClFN3O/c30-24-12-9-21(10-13-24)28(20-6-2-1-3-7-20)33-18-23-16-22-11-14-25(31)17-27(22)34(29(23)35)19-26-8-4-5-15-32-26/h1-17,28,33H,18-19H2
• InChIKey: RJIYGEQAEADUGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5409966
• LogD (pH = 7.4): 5.2528467
• Log P: 5.745419
• 摩尔折射率: 136.8091 cm^3
• 极化性: 52.585773 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 4.18
• LOG S: -7.12
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3