3-{4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1H-imidazol-1-yl}propan-1-ol

• ChemBase编号: 544615
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c1(c(ncn1CCCO)c1ccccc1)c1c(OCC#C)cccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccccc1OCC#C)c1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-2-15-25-19-12-7-6-11-18(19)21-20(17-9-4-3-5-10-17)22-16-23(21)13-8-14-24/h1,3-7,9-12,16,24H,8,13-15H2
• InChIKey: RGHKTWTXCKOPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1H-imidazol-1-yl}propan-1-ol
• IUPAC传统名: 3-{4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]imidazol-1-yl}propan-1-ol
• 别名: 3-{4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1H-imidazol-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9534147
• LogD (pH = 7.4): 3.1163762
• Log P: 3.1190236
• 摩尔折射率: 98.8885 cm^3
• 极化性: 40.29863 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: 4.09
• LOG S: -5.12
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 8