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

• ChemBase编号: 578154
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: c1(nc(c(o1)C)Cn1c(nc(c1)C)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1cn(c(n1)C)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C16H16ClN3O/c1-10-8-20(12(3)18-10)9-15-11(2)21-16(19-15)13-6-4-5-7-14(13)17/h4-8H,9H2,1-3H3
• InChIKey: FYKZIIIGFCRMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2-chlorophenyl)-4-[(2,4-dimethylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2-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): 1.6024212
• LogD (pH = 7.4): 2.7167623
• Log P: 2.9090993
• 摩尔折射率: 92.7976 cm^3
• 极化性: 31.930584 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: 2.88
• LOG S: -3.86
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3