4-(1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol

• ChemBase编号: 734785
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)CC1(CC1)COC
• Canonical SMILES: COCC1(CC1)Cn1cnc(c1c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-25-14-21(11-12-21)13-23-15-22-19(16-5-3-2-4-6-16)20(23)17-7-9-18(24)10-8-17/h2-10,15,24H,11-14H2,1H3
• InChIKey: XPGUCISKHSFYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol
• IUPAC传统名: 4-(3-{[1-(methoxymethyl)cyclopropyl]methyl}-5-phenylimidazol-4-yl)phenol
• 别名: 4-(1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.819562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6335883
• LogD (pH = 7.4): 3.8895712
• Log P: 3.8961222
• 摩尔折射率: 98.5343 cm^3
• 极化性: 40.657883 Å^3
• 极化表面积: 47.28 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.75
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6