4-(4-chlorophenyl)-7-[(dimethylsulfamoyl)amino]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 452172
• 分子式: C17H18ClN3O3S
• 平均质量: 379.86112
• 单一同位素质量: 379.07574013
• SMILES: S(=O)(=O)(Nc1cc2NC(=O)CC(c2cc1)c1ccc(cc1)Cl)N(C)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(cc1)Cl)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H18ClN3O3S/c1-21(2)25(23,24)20-13-7-8-14-15(10-17(22)19-16(14)9-13)11-3-5-12(18)6-4-11/h3-9,15,20H,10H2,1-2H3,(H,19,22)
• InChIKey: IAVZQUZECXPAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-7-[(dimethylsulfamoyl)amino]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(4-chlorophenyl)-7-[(dimethylsulfamoyl)amino]-3,4-dihydro-1H-quinolin-2-one
• 别名: N'-[4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.71434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9059199
• LogD (pH = 7.4): 1.9057368
• Log P: 1.9059235
• 摩尔折射率: 98.8856 cm^3
• 极化性: 38.32245 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.37
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2