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

• ChemBase编号: 766042
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: n1(c(c2nc(oc2)C)n[nH]c1=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(=O)[nH]nc1c1coc(n1)C
• InChI: InChI=1S/C13H12N4O2/c1-8-4-3-5-10(6-8)17-12(15-16-13(17)18)11-7-19-9(2)14-11/h3-7H,1-2H3,(H,16,18)
• InChIKey: HBCREQXWMGEVLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.183451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1400948
• LogD (pH = 7.4): 2.1336234
• Log P: 2.1401784
• 摩尔折射率: 68.3297 cm^3
• 极化性: 25.473259 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.02
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 2