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

• ChemBase编号: 335645
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)c1ncccc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1c1ccccn1)c1ccccc1Cl
• InChI: InChI=1S/C19H15ClN4O/c1-13-17(23-19(25-13)14-6-2-3-7-15(14)20)12-24-11-10-22-18(24)16-8-4-5-9-21-16/h2-11H,12H2,1H3
• InChIKey: TVGWQVYCSXQAFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.8476126
• 摩尔折射率: 116.3381 cm^3
• 极化性: 37.773983 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8457744
• LogD (pH = 7.4): 3.8475895

Provided by Chembridge

• Log P: 2.97
• LOG S: -4.29
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0