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

• ChemBase编号: 655892
• 分子式: C26H21ClFN5O
• 平均质量: 473.9292432
• 单一同位素质量: 473.14186622
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1nn(nc1)c1ccccc1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C26H21ClFN5O/c27-24-9-5-4-6-19(24)17-32-25-13-21(28)11-10-18(25)12-20(26(32)34)14-29-15-22-16-30-33(31-22)23-7-2-1-3-8-23/h1-13,16,29H,14-15,17H2
• InChIKey: OSLAHTVXOPQODR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2883594
• LogD (pH = 7.4): 4.43808
• Log P: 4.5179
• 摩尔折射率: 142.2928 cm^3
• 极化性: 50.08535 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.33
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7