N-[7-methoxy-4-(3-methylthiophen-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase编号: 628355
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: S(=O)(=O)(Nc1cc2C(c3c(ccs3)C)CC(=O)Nc2cc1OC)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1sccc1C
• InChI: InChI=1S/C16H18N2O4S2/c1-9-4-5-23-16(9)11-7-15(19)17-12-8-14(22-2)13(6-10(11)12)18-24(3,20)21/h4-6,8,11,18H,7H2,1-3H3,(H,17,19)
• InChIKey: JMYUJICUYOVPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-methoxy-4-(3-methylthiophen-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC传统名: N-[7-methoxy-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• 别名: N-[7-methoxy-4-(3-methyl-2-thienyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.8848104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5776299
• LogD (pH = 7.4): 1.472107
• Log P: 1.5792125
• 摩尔折射率: 93.984 cm^3
• 极化性: 36.06412 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.47
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3