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

• ChemBase编号: 795659
• 分子式: C23H19F2N3O
• 平均质量: 391.4132664
• 单一同位素质量: 391.14961868
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1ccncc1
• InChI: InChI=1S/C23H19F2N3O/c24-20-4-1-16(2-5-20)13-28(14-17-7-9-26-10-8-17)15-19-11-18-3-6-21(25)12-22(18)27-23(19)29/h1-12H,13-15H2,(H,27,29)
• InChIKey: UQAZMFDBOGWPNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.917514
• LogD (pH = 7.4): 3.5670931
• Log P: 3.937346
• 摩尔折射率: 110.6389 cm^3
• 极化性: 40.794052 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: 3.02
• LOG S: -3.33
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6