5-cyclopentyl-1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-1H-imidazole

• ChemBase编号: 390770
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: n1(c(c(nc1)c1ccccc1)C1CCCC1)CC1(CC1)COC
• Canonical SMILES: COCC1(CC1)Cn1cnc(c1C1CCCC1)c1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-23-14-20(11-12-20)13-22-15-21-18(16-7-3-2-4-8-16)19(22)17-9-5-6-10-17/h2-4,7-8,15,17H,5-6,9-14H2,1H3
• InChIKey: PBYQDJGGSCTXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-1H-imidazole
• IUPAC传统名: 5-cyclopentyl-1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenylimidazole
• 别名: 5-cyclopentyl-1-{[1-(methoxymethyl)cyclopropyl]methyl}-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): 3.5796
• LogD (pH = 7.4): 4.1257358
• Log P: 4.144929
• 摩尔折射率: 93.0848 cm^3
• 极化性: 37.472286 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: 4.81
• LOG S: -5.57
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 6