1-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 681142
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N3O4S/c1-19-12-14(16(21)13-6-2-3-7-15(13)19)17(22)18-8-11-25(23,24)20-9-4-5-10-20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,18,22)
• InChIKey: NRPKFEPZVQNLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.799426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08839913
• LogD (pH = 7.4): 0.08840318
• Log P: 0.08840325
• 摩尔折射率: 95.6028 cm^3
• 极化性: 36.64879 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4