3-{[(3,3-diphenylpropyl)amino]methyl}-7-fluoro-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 772562
• 分子式: C26H25FN2O
• 平均质量: 400.4879032
• 单一同位素质量: 400.19509165
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCC(c1ccccc1)c1ccccc1)C
• Canonical SMILES: Fc1ccc2c(c1)n(C)c(=O)c(c2)CNCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25FN2O/c1-29-25-17-23(27)13-12-21(25)16-22(26(29)30)18-28-15-14-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16-17,24,28H,14-15,18H2,1H3
• InChIKey: DSDQRKAEOWAICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,3-diphenylpropyl)amino]methyl}-7-fluoro-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3,3-diphenylpropyl)amino]methyl}-7-fluoro-1-methylquinolin-2-one
• 别名: 3-{[(3,3-diphenylpropyl)amino]methyl}-7-fluoro-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7972387
• LogD (pH = 7.4): 3.0800524
• Log P: 4.9229145
• 摩尔折射率: 119.7876 cm^3
• 极化性: 45.66143 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.19
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 7