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

• ChemBase编号: 762799
• 分子式: C15H14ClN3O
• 平均质量: 287.74416
• 单一同位素质量: 287.08253976
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1cnc(c1)C
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)Cn1cnc(c1)C
• InChI: InChI=1S/C15H14ClN3O/c1-10-7-19(9-17-10)8-14-11(2)20-15(18-14)12-4-3-5-13(16)6-12/h3-7,9H,8H2,1-2H3
• InChIKey: BFGGLBFVLPPZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-5-methyl-4-[(4-methyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(3-chlorophenyl)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(3-chlorophenyl)-5-methyl-4-[(4-methyl-1H-imidazol-1-yl)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): 1.9768263
• LogD (pH = 7.4): 2.7282917
• Log P: 2.7860346
• 摩尔折射率: 88.3569 cm^3
• 极化性: 30.15055 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: 3.32
• LOG S: -4.13
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3