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

• ChemBase编号: 464923
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)Cn1cnc(c1C1COCC1)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-15(2)10-18-11-19(26-23-18)12-24-14-22-20(16-6-4-3-5-7-16)21(24)17-8-9-25-13-17/h3-7,11,14-15,17H,8-10,12-13H2,1-2H3
• InChIKey: PMQICOKWWWLXFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.109318
• LogD (pH = 7.4): 3.534389
• Log P: 3.5455692
• 摩尔折射率: 101.9686 cm^3
• 极化性: 39.96854 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6