4-(4-methoxy-2-methylphenyl)-3-(2-methyl-1,3-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 848423
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1(c(c2nc(oc2)C)n[nH]c1=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1c1coc(n1)C
• InChI: InChI=1S/C14H14N4O3/c1-8-6-10(20-3)4-5-12(8)18-13(16-17-14(18)19)11-7-21-9(2)15-11/h4-7H,1-3H3,(H,17,19)
• InChIKey: CPLOLNYVMATXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-2-methylphenyl)-3-(2-methyl-1,3-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-methoxy-2-methylphenyl)-5-(2-methyl-1,3-oxazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methoxy-2-methylphenyl)-5-(2-methyl-1,3-oxazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.183196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9824234
• LogD (pH = 7.4): 1.9759483
• Log P: 1.9825071
• 摩尔折射率: 74.7929 cm^3
• 极化性: 28.019836 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.17
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3