3-[(cyclopropylamino)methyl]-7-methyl-1-[(3-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 817226
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNC1CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)n(Cc1cccc(c1)C)c(=O)c(c2)CNC1CC1
• InChI: InChI=1S/C22H24N2O/c1-15-4-3-5-17(10-15)14-24-21-11-16(2)6-7-18(21)12-19(22(24)25)13-23-20-8-9-20/h3-7,10-12,20,23H,8-9,13-14H2,1-2H3
• InChIKey: OAGMLJGDIORUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylamino)methyl]-7-methyl-1-[(3-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(cyclopropylamino)methyl]-7-methyl-1-[(3-methylphenyl)methyl]quinolin-2-one
• 别名: 3-[(cyclopropylamino)methyl]-7-methyl-1-(3-methylbenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2064266
• LogD (pH = 7.4): 2.8158197
• Log P: 4.118567
• 摩尔折射率: 102.8652 cm^3
• 极化性: 39.315834 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.54
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5