(5-{1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 834287
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(onc1CCn1c(c2oc(cc2)CO)ncc1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N4O3/c23-12-14-6-7-15(24-14)17-19-9-11-22(17)10-8-16-20-18(25-21-16)13-4-2-1-3-5-13/h1-7,9,11,23H,8,10,12H2
• InChIKey: CCYYTDSUTYQADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.444047
• LogD (pH = 7.4): 2.5321112
• Log P: 2.5333784
• 摩尔折射率: 112.6358 cm^3
• 极化性: 35.25439 Å^3
• 极化表面积: 90.11 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.64
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 6