5-methyl-3-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 553750
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(n(cnc1c1ccccc1)Cc1noc(c1)C)C=C(C)C
• Canonical SMILES: CC(=Cc1n(cnc1c1ccccc1)Cc1noc(c1)C)C
• InChI: InChI=1S/C18H19N3O/c1-13(2)9-17-18(15-7-5-4-6-8-15)19-12-21(17)11-16-10-14(3)22-20-16/h4-10,12H,11H2,1-3H3
• InChIKey: WFTRACQXYSTJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 5-methyl-3-{[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]methyl}-1,2-oxazole
• 别名: 5-methyl-3-{[5-(2-methylprop-1-en-1-yl)-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): 3.4578376
• LogD (pH = 7.4): 3.7619886
• Log P: 3.7682788
• 摩尔折射率: 88.8751 cm^3
• 极化性: 34.421593 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.54
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4