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

• ChemBase编号: 350924
• 分子式: C27H27FN2O
• 平均质量: 414.5144832
• 单一同位素质量: 414.21074171
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC(c1ccccc1)c1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)c(CNC(c2ccccc2)c2ccccc2)cc2c1cc(F)cc2)C
• InChI: InChI=1S/C27H27FN2O/c1-19(2)18-30-25-16-24(28)14-13-22(25)15-23(27(30)31)17-29-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,19,26,29H,17-18H2,1-2H3
• InChIKey: XPBUODQQUKUASN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4938562
• LogD (pH = 7.4): 5.212871
• Log P: 5.797405
• 摩尔折射率: 123.815 cm^3
• 极化性: 47.579483 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.85
• LOG S: -6.05
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 6