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

• ChemBase编号: 535356
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(nc(c(o1)C)Cn1cnc(c1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ncn(c1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C16H17N3O/c1-11-6-4-5-7-14(11)16-18-15(13(3)20-16)9-19-8-12(2)17-10-19/h4-8,10H,9H2,1-3H3
• InChIKey: VEYJWFJEXJYZAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8862026
• LogD (pH = 7.4): 2.6376686
• Log P: 2.6954114
• 摩尔折射率: 88.5933 cm^3
• 极化性: 30.048283 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: 2.98
• LOG S: -3.69
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3