1,3-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 821481
• 分子式: C12H14N4O4
• 平均质量: 278.26396
• 单一同位素质量: 278.10150495
• SMILES: c1(=O)n(c(=O)cc(c2nc(no2)C2COCC2)n1C)C
• Canonical SMILES: O=c1cc(c2onc(n2)C2CCOC2)n(c(=O)n1C)C
• InChI: InChI=1S/C12H14N4O4/c1-15-8(5-9(17)16(2)12(15)18)11-13-10(14-20-11)7-3-4-19-6-7/h5,7H,3-4,6H2,1-2H3
• InChIKey: ALJYQNSKSVOKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3803078
• LogD (pH = 7.4): -0.38030773
• Log P: -0.38030773
• 摩尔折射率: 70.1592 cm^3
• 极化性: 25.454832 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.57
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2