3-{[cyclopropyl(thiophen-3-ylmethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 645762
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(C1CC1)Cc1cscc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1cscc1
• InChI: InChI=1S/C19H20N2OS/c1-13-2-5-18-15(8-13)9-16(19(22)20-18)11-21(17-3-4-17)10-14-6-7-23-12-14/h2,5-9,12,17H,3-4,10-11H2,1H3,(H,20,22)
• InChIKey: XXYUSKCFVYPIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(thiophen-3-ylmethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[cyclopropyl(thiophen-3-ylmethyl)amino]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[cyclopropyl(3-thienylmethyl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870759
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3980167
• LogD (pH = 7.4): 3.1661937
• Log P: 3.9045691
• 摩尔折射率: 97.1086 cm^3
• 极化性: 36.161724 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: 3.98
• LOG S: -4.96
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5