5-[(benzyloxy)methyl]-1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 507387
• 分子式: C22H22N2O
• 平均质量: 330.42288
• 单一同位素质量: 330.17321333
• SMILES: c1(n(cnc1c1ccccc1)C1CC=CC1)COCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCc1n(cnc1c1ccccc1)C1CC=CC1
• InChI: InChI=1S/C22H22N2O/c1-3-9-18(10-4-1)15-25-16-21-22(19-11-5-2-6-12-19)23-17-24(21)20-13-7-8-14-20/h1-12,17,20H,13-16H2
• InChIKey: VEPRLKOHGOCSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-(cyclopent-3-en-1-yl)-4-phenylimidazole
• 别名: 5-[(benzyloxy)methyl]-1-cyclopent-3-en-1-yl-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.448297
• LogD (pH = 7.4): 4.6216946
• Log P: 4.624559
• 摩尔折射率: 102.2607 cm^3
• 极化性: 40.308353 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 5.44
• LOG S: -6.25
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 6