3-(5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 669822
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(noc1Cn1c(ncc1)C1COCC1)c1cnccc1
• Canonical SMILES: C1OCC(C1)c1nccn1Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N5O2/c1-2-11(8-16-4-1)14-18-13(22-19-14)9-20-6-5-17-15(20)12-3-7-21-10-12/h1-2,4-6,8,12H,3,7,9-10H2
• InChIKey: DEYVVURLDRZSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18762867
• LogD (pH = 7.4): 1.0455617
• Log P: 1.125052
• 摩尔折射率: 90.1558 cm^3
• 极化性: 30.26992 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.03
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4