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

• ChemBase编号: 842487
• 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)Cn1c(ncc1)C)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1C)c1ccccc1C
• InChI: InChI=1S/C16H17N3O/c1-11-6-4-5-7-14(11)16-18-15(12(2)20-16)10-19-9-8-17-13(19)3/h4-9H,10H2,1-3H3
• InChIKey: IUQSYBGECXHYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-2-(2-methylphenyl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-[(2-methylimidazol-1-yl)methyl]-2-(2-methylphenyl)-1,3-oxazole
• 别名: 5-methyl-4-[(2-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): 1.6808302
• LogD (pH = 7.4): 2.461108
• Log P: 2.687106
• 摩尔折射率: 88.4425 cm^3
• 极化性: 30.046944 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: 2.71
• LOG S: -3.46
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3