9-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase编号: 545322
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(N(C(=O)CO2)C)c3)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc1c(c2)OCC(=O)N1C
• InChI: InChI=1S/C16H17N5O3/c1-3-21-16(17-8-18-21)10-5-14(22)19-11-6-13-12(4-9(10)11)20(2)15(23)7-24-13/h4,6,8,10H,3,5,7H2,1-2H3,(H,19,22)
• InChIKey: SUWYXZARJCVCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 9-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 9-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-methyl-8,9-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-2,7(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 13.486309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19746384
• LogD (pH = 7.4): -0.19739898
• Log P: -0.19739781
• 摩尔折射率: 98.9899 cm^3
• 极化性: 32.18724 Å^3
• 极化表面积: 89.35 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: 1
• Log P: -0.17
• LOG S: -2.76
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2