1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 458123
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCCS(=O)(=O)CC(C)C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)C1CC(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C17H24N2O4S/c1-12(2)11-24(22,23)9-8-18-17(21)14-10-16(20)19(3)15-7-5-4-6-13(14)15/h4-7,12,14H,8-11H2,1-3H3,(H,18,21)
• InChIKey: LDMQSOPSEZYQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.188563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09634781
• LogD (pH = 7.4): 0.0963478
• Log P: 0.09634781
• 摩尔折射率: 91.9892 cm^3
• 极化性: 36.46663 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6