5-methyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 710805
• 分子式: C12H10N4O3S
• 平均质量: 290.2978
• 单一同位素质量: 290.0473612
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(no1)c1sccc1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C12H10N4O3S/c1-7-5-16(12(18)14-11(7)17)6-9-13-10(15-19-9)8-3-2-4-20-8/h2-5H,6H2,1H3,(H,14,17,18)
• InChIKey: XSCRKOMGVUGTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.002453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7093221
• LogD (pH = 7.4): 1.7082615
• Log P: 1.7093356
• 摩尔折射率: 82.0798 cm^3
• 极化性: 27.020948 Å^3
• 极化表面积: 88.33 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: 0.41
• LOG S: -1.67
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3