1-(cyclopent-3-en-1-yl)-5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 701724
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: c1(n(cnc1c1ccccc1)C1CC=CC1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-21(2)14-17(12-13-24-21)20-19(16-8-4-3-5-9-16)22-15-23(20)18-10-6-7-11-18/h3-9,15,17-18H,10-14H2,1-2H3
• InChIKey: DHGNHVYPZBPNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-3-en-1-yl)-5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(cyclopent-3-en-1-yl)-5-(2,2-dimethyloxan-4-yl)-4-phenylimidazole
• 别名: 1-cyclopent-3-en-1-yl-5-(2,2-dimethyltetrahydro-2H-pyran-4-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): 3.5338113
• LogD (pH = 7.4): 4.0492706
• Log P: 4.0659995
• 摩尔折射率: 98.9551 cm^3
• 极化性: 39.084934 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.8
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3