5-{1-ethyl-2,7-dioxo-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinolin-9-yl}thiophene-2-carboxylic acid

• ChemBase编号: 609730
• 分子式: C18H16N2O5S
• 平均质量: 372.39504
• 单一同位素质量: 372.07799262
• SMILES: N1(c2c(cc3c(C(c4sc(cc4)C(=O)O)CC(=O)N3)c2)OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1c(c2)NC(=O)CC1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C18H16N2O5S/c1-2-20-12-5-9-10(14-3-4-15(26-14)18(23)24)6-16(21)19-11(9)7-13(12)25-8-17(20)22/h3-5,7,10H,2,6,8H2,1H3,(H,19,21)(H,23,24)
• InChIKey: WUTUOMLDHVRENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-2,7-dioxo-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinolin-9-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{1-ethyl-2,7-dioxo-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinolin-9-yl}thiophene-2-carboxylic acid
• 别名: 5-(1-ethyl-2,7-dioxo-2,3,6,7,8,9-hexahydro-1H-[1,4]oxazino[3,2-g]quinolin-9-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3369012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50519305
• LogD (pH = 7.4): -1.7754322
• Log P: 1.6425878
• 摩尔折射率: 95.4683 cm^3
• 极化性: 35.55111 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.6
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3