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

• ChemBase编号: 596454
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(c2c(cc3c(C(c4nc(ncc4)C(C)C)CC(=O)N3)c2)OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1c(c2)NC(=O)CC1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-4-24-16-7-12-13(14-5-6-21-20(23-14)11(2)3)8-18(25)22-15(12)9-17(16)27-10-19(24)26/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,22,25)
• InChIKey: TVSFSCHALJUAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-9-[2-(propan-2-yl)pyrimidin-4-yl]-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 1-ethyl-9-(2-isopropylpyrimidin-4-yl)-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 1-ethyl-9-(2-isopropylpyrimidin-4-yl)-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: 13.495689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.992377
• LogD (pH = 7.4): 1.992492
• Log P: 1.9924937
• 摩尔折射率: 101.5533 cm^3
• 极化性: 38.099957 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