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

• ChemBase编号: 765159
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(nc(on1)CCn1c(c2oc(cc2)CO)ncc1)c1ncccc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H15N5O3/c23-11-12-4-5-14(24-12)17-19-8-10-22(17)9-6-15-20-16(21-25-15)13-3-1-2-7-18-13/h1-5,7-8,10,23H,6,9,11H2
• InChIKey: WXZPXPPSPMCNPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5974164
• LogD (pH = 7.4): 1.6854576
• Log P: 1.6867244
• 摩尔折射率: 110.2327 cm^3
• 极化性: 34.38816 Å^3
• 极化表面积: 103.0 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: 7
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.96
• 极化表面积: 103.0 Å^2
• 可自由旋转的化学键: 6