4-{2,6-dioxo-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinolin-8-yl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 471392
• 分子式: C17H15N3O5S
• 平均质量: 373.3831
• 单一同位素质量: 373.0732416
• SMILES: S(=O)(=O)(c1ccc(C2c3c(NC(=O)C2)cc2c([nH]c(=O)o2)c3)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C1CC(=O)Nc2c1cc1[nH]c(=O)oc1c2
• InChI: InChI=1S/C17H15N3O5S/c1-18-26(23,24)10-4-2-9(3-5-10)11-7-16(21)19-13-8-15-14(6-12(11)13)20-17(22)25-15/h2-6,8,11,18H,7H2,1H3,(H,19,21)(H,20,22)
• InChIKey: HWXQZXDSHWSYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,6-dioxo-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinolin-8-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{2,6-dioxo-1H,5H,7H,8H-[1,3]oxazolo[4,5-g]quinolin-8-yl}-N-methylbenzenesulfonamide
• 别名: 4-(2,6-dioxo-1,2,5,6,7,8-hexahydro[1,3]oxazolo[4,5-g]quinolin-8-yl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.427336
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1254814
• LogD (pH = 7.4): 1.1217146
• Log P: 1.1255295
• 摩尔折射率: 96.0903 cm^3
• 极化性: 36.100273 Å^3
• 极化表面积: 113.6 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: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.48
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 2