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

• ChemBase编号: 704568
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1c(c(n(c1)Cc1noc(c1)CC(C)C)C)c1ccccc1
• Canonical SMILES: CC(Cc1onc(c1)Cn1cnc(c1C)c1ccccc1)C
• InChI: InChI=1S/C18H21N3O/c1-13(2)9-17-10-16(20-22-17)11-21-12-19-18(14(21)3)15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3
• InChIKey: XAWAGHNQLBXXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methyl-4-phenyl-1H-imidazol-1-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole
• IUPAC传统名: 3-[(5-methyl-4-phenylimidazol-1-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole
• 别名: 5-isobutyl-3-[(5-methyl-4-phenyl-1H-imidazol-1-yl)methyl]isoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2863436
• LogD (pH = 7.4): 3.9079804
• Log P: 3.9352508
• 摩尔折射率: 88.1791 cm^3
• 极化性: 34.49898 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.37
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5