N-[2-(N-methylmethanesulfonamido)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 560735
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: S(=O)(=O)(N(CCNC(=O)c1c2c([nH]c(=O)c1)cccc2)C)C
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H17N3O4S/c1-17(22(2,20)21)8-7-15-14(19)11-9-13(18)16-12-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: JCOKREHBDXKVFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.363164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7544596
• LogD (pH = 7.4): -0.7544598
• Log P: -0.7544593
• 摩尔折射率: 83.8886 cm^3
• 极化性: 31.943607 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.0
• LOG S: -2.87
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4