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

• ChemBase编号: 551228
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)c1ncccc1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1c1ccccn1)c1ccccc1C
• InChI: InChI=1S/C20H18N4O/c1-14-7-3-4-8-16(14)20-23-18(15(2)25-20)13-24-12-11-22-19(24)17-9-5-6-10-21-17/h3-12H,13H2,1-2H3
• InChIKey: BZUGQHQBEONWKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7551491
• LogD (pH = 7.4): 3.756966
• Log P: 3.7569895
• 摩尔折射率: 116.5745 cm^3
• 极化性: 37.675465 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.39
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4