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

• ChemBase编号: 428749
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1(c(c(nc1)c1ccccc1)COCc1ccccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-17-12-20(24-27-17)13-25-16-23-22(19-10-6-3-7-11-19)21(25)15-26-14-18-8-4-2-5-9-18/h2-12,16H,13-15H2,1H3
• InChIKey: OZDBCWSCSBVPIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8312945
• LogD (pH = 7.4): 3.9990835
• Log P: 4.00183
• 摩尔折射率: 105.413 cm^3
• 极化性: 41.172028 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.35
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7