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

• ChemBase编号: 661293
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1CCn1c(ncc1)c1ncccc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CCn1ccnc1c1ccccn1
• InChI: InChI=1S/C16H17N5O2/c1-2-7-17-12(4-1)15-18-8-10-21(15)9-6-14-19-16(23-20-14)13-5-3-11-22-13/h1-2,4,7-8,10,13H,3,5-6,9,11H2
• InChIKey: MXMRFTWAQNPCNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9911383
• LogD (pH = 7.4): 1.9931822
• Log P: 1.9932083
• 摩尔折射率: 94.1014 cm^3
• 极化性: 32.093414 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.75
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5