4-[(2,4-dichlorophenyl)methyl]-3-(dimethyl-1,3-oxazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 549675
• 分子式: C14H12Cl2N4O2
• 平均质量: 339.17668
• 单一同位素质量: 338.033731
• SMILES: c1(n(c(=O)[nH]n1)Cc1c(cc(cc1)Cl)Cl)c1c(nc(o1)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(=O)[nH]nc1c1oc(nc1C)C
• InChI: InChI=1S/C14H12Cl2N4O2/c1-7-12(22-8(2)17-7)13-18-19-14(21)20(13)6-9-3-4-10(15)5-11(9)16/h3-5H,6H2,1-2H3,(H,19,21)
• InChIKey: DOSQYJKZGKGFNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.585804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.566849
• LogD (pH = 7.4): 2.5642726
• Log P: 2.566882
• 摩尔折射率: 82.5741 cm^3
• 极化性: 31.1875 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.41
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 3