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

• ChemBase编号: 410699
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: S(=O)(=O)(Nc1cc2NC(=O)CC(c3oc4c(c3)cccc4)c2cc1)N(C)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cc2c(o1)cccc2)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C19H19N3O4S/c1-22(2)27(24,25)21-13-7-8-14-15(11-19(23)20-16(14)10-13)18-9-12-5-3-4-6-17(12)26-18/h3-10,15,21H,11H2,1-2H3,(H,20,23)
• InChIKey: HRWTYAIDEFVHFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.712675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.303046
• LogD (pH = 7.4): 1.3028623
• Log P: 1.3030497
• 摩尔折射率: 102.8764 cm^3
• 极化性: 40.79966 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.28
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 2