2-(3-chlorophenyl)-4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

• ChemBase编号: 766783
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1c(nc(c1)C)C
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)Cn1cc(nc1C)C
• InChI: InChI=1S/C16H16ClN3O/c1-10-8-20(12(3)18-10)9-15-11(2)21-16(19-15)13-5-4-6-14(17)7-13/h4-8H,9H2,1-3H3
• InChIKey: QZQBKYVWRFARRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(3-chlorophenyl)-4-[(2,4-dimethylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(3-chlorophenyl)-4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6024197
• LogD (pH = 7.4): 2.7167623
• Log P: 2.9090993
• 摩尔折射率: 92.7976 cm^3
• 极化性: 31.912964 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.39
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3