N-(2-methanesulfonamidoethyl)-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 684977
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c12c(C(=O)NCCNS(=O)(=O)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(C)cc2=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H17N3O4S/c1-9-8-12(18)10-4-3-5-11(13(10)17-9)14(19)15-6-7-16-22(2,20)21/h3-5,8,16H,6-7H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: AYHPBTHCHWMCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-2-methyl-4-oxo-1H-quinoline-8-carboxamide
• 别名: 2-methyl-N-{2-[(methylsulfonyl)amino]ethyl}-4-oxo-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.651725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2567824
• LogD (pH = 7.4): -0.25700837
• Log P: -0.25677937
• 摩尔折射率: 85.8075 cm^3
• 极化性: 31.66573 Å^3
• 极化表面积: 104.37 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: 3
• Log P: 2.26
• LOG S: -3.49
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4