4-(1H-imidazol-1-ylmethyl)-5-methyl-2-(2-methylphenyl)-1,3-oxazole

• ChemBase编号: 476043
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c1(nc(c(o1)C)Cn1cncc1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1cncc1)c1ccccc1C
• InChI: InChI=1S/C15H15N3O/c1-11-5-3-4-6-13(11)15-17-14(12(2)19-15)9-18-8-7-16-10-18/h3-8,10H,9H2,1-2H3
• InChIKey: UAPVCJNUWKSBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-5-methyl-2-(2-methylphenyl)-1,3-oxazole
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-5-methyl-2-(2-methylphenyl)-1,3-oxazole
• 别名: 4-(1H-imidazol-1-ylmethyl)-5-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): 2.0374663
• LogD (pH = 7.4): 2.5020673
• Log P: 2.5640411
• 摩尔折射率: 84.0018 cm^3
• 极化性: 28.281815 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: 2.52
• LOG S: -3.2
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3