1-[(2-chlorophenyl)methyl]-7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 462228
• 分子式: C22H21ClFN5O
• 平均质量: 425.8864432
• 单一同位素质量: 425.14186622
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCc1nnc([nH]1)C)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCCc1nnc([nH]1)C
• InChI: InChI=1S/C22H21ClFN5O/c1-14-26-21(28-27-14)8-9-25-12-17-10-15-6-7-18(24)11-20(15)29(22(17)30)13-16-4-2-3-5-19(16)23/h2-7,10-11,25H,8-9,12-13H2,1H3,(H,26,27,28)
• InChIKey: GVPWATAIAPFIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chlorobenzyl)-7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 11.503468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49422437
• LogD (pH = 7.4): 1.087351
• Log P: 2.4517014
• 摩尔折射率: 116.8435 cm^3
• 极化性: 43.39717 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -5.16
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7