1-methyl-3-{[methyl(thian-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 825346
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H22N2OS/c1-18(15-7-9-21-10-8-15)12-14-11-13-5-3-4-6-16(13)19(2)17(14)20/h3-6,11,15H,7-10,12H2,1-2H3
• InChIKey: DLBBDEIVXQJJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[methyl(thian-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[methyl(thian-4-yl)amino]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1647923
• LogD (pH = 7.4): 0.3041444
• Log P: 2.1373944
• 摩尔折射率: 90.7068 cm^3
• 极化性: 34.75185 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.84
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3