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

• ChemBase编号: 730889
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(C2c3c(cc4N(C(=O)COc4c3)CC)NC(=O)C2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc1OCC(=O)N(c1c2)CC
• InChI: InChI=1S/C17H19N5O3/c1-3-21-13-7-12-10(5-14(13)25-8-16(21)24)11(6-15(23)20-12)17-18-9-19-22(17)4-2/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,20,23)
• InChIKey: ZZKAVAIHOAAYAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15934412
• LogD (pH = 7.4): 0.1594092
• Log P: 0.15941015
• 摩尔折射率: 103.7385 cm^3
• 极化性: 34.016357 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 0.59
• LOG S: -2.2
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3