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

• ChemBase编号: 793192
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(c2cc3c(C(c4nc(ncc4)C(C)C)CC(=O)N3)cc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1NC(=O)CC(c1c2)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-4-24-16-9-15-12(7-17(16)27-10-19(24)26)13(8-18(25)22-15)14-5-6-21-20(23-14)11(2)3/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,22,25)
• InChIKey: AUIBXNPTUFOQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-9-[2-(propan-2-yl)pyrimidin-4-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-isopropylpyrimidin-4-yl)-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 4-ethyl-9-(2-isopropylpyrimidin-4-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: 13.943826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.992377
• LogD (pH = 7.4): 1.9924922
• Log P: 1.9924937
• 摩尔折射率: 101.5533 cm^3
• 极化性: 38.0997 Å^3
• 极化表面积: 84.42 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: 1.44
• LOG S: -3.1
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3