1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase编号: 660642
• 分子式: C15H15ClN4O
• 平均质量: 302.7588
• 单一同位素质量: 302.0934388
• SMILES: n1(nc(nc1C)C)Cc1nc(oc1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)Cn1nc(nc1C)C
• InChI: InChI=1S/C15H15ClN4O/c1-9-14(8-20-11(3)17-10(2)19-20)18-15(21-9)12-5-4-6-13(16)7-12/h4-7H,8H2,1-3H3
• InChIKey: BRONQBXKSUKFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1,2,4-triazole
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0494578
• LogD (pH = 7.4): 3.0502968
• Log P: 3.0503075
• 摩尔折射率: 103.0565 cm^3
• 极化性: 31.03546 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 2.82
• LOG S: -3.82
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3