7-methoxy-6-methyl-4-(3-methylthiophen-2-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 397960
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: C1(c2c(ccs2)C)c2c(NC(=O)C1)cc(c(c2)C)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1C)c1sccc1C
• InChI: InChI=1S/C16H17NO2S/c1-9-4-5-20-16(9)12-7-15(18)17-13-8-14(19-3)10(2)6-11(12)13/h4-6,8,12H,7H2,1-3H3,(H,17,18)
• InChIKey: AIHIVSIDEYCNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-6-methyl-4-(3-methylthiophen-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-methoxy-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-methoxy-6-methyl-4-(3-methyl-2-thienyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.709577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7194948
• LogD (pH = 7.4): 3.7194946
• Log P: 3.7194948
• 摩尔折射率: 82.342 cm^3
• 极化性: 30.603415 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 2