2-{2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-5-methylphenol

• ChemBase编号: 387216
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: n1(c(ncc1)c1ccc(C#CCCO)cc1)c1c(cc(cc1)C)O
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1nccn1c1ccc(cc1O)C
• InChI: InChI=1S/C20H18N2O2/c1-15-5-10-18(19(24)14-15)22-12-11-21-20(22)17-8-6-16(7-9-17)4-2-3-13-23/h5-12,14,23-24H,3,13H2,1H3
• InChIKey: HOAVVIFXNZPEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-5-methylphenol
• IUPAC传统名: 2-{2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]imidazol-1-yl}-5-methylphenol
• 别名: 2-{2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-5-methylphenol

理论计算性质

JChem

• Acid pKa: 10.231676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5333316
• LogD (pH = 7.4): 3.95462
• Log P: 3.966192
• 摩尔折射率: 113.3329 cm^3
• 极化性: 36.958366 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.42
• LOG S: -4.72
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5