N-[4-(4-methoxy-2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

• ChemBase编号: 568729
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(Nc1cc2c(C(c3cc(c(cc3C)OC)C)CC(=O)N2)cc1)C
• Canonical SMILES: COc1cc(C)c(cc1C)C1CC(=O)Nc2c1ccc(c2)NS(=O)(=O)C
• InChI: InChI=1S/C19H22N2O4S/c1-11-8-18(25-3)12(2)7-15(11)16-10-19(22)20-17-9-13(5-6-14(16)17)21-26(4,23)24/h5-9,16,21H,10H2,1-4H3,(H,20,22)
• InChIKey: MPXUZICNWTUATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methoxy-2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide
• IUPAC传统名: N-[4-(4-methoxy-2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• 别名: N-[4-(4-methoxy-2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.467059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.179711
• LogD (pH = 7.4): 2.176471
• Log P: 2.1797526
• 摩尔折射率: 102.0583 cm^3
• 极化性: 39.11858 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: 2.53
• LOG S: -4.09
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3