2-[5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 616105
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2nc(on2)COC)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6O3/c1-23-10-14-18-13(20-24-14)9-22-8-4-6-12(22)16-19-15(21-25-16)11-5-2-3-7-17-11/h2-3,5,7,12H,4,6,8-10H2,1H3
• InChIKey: DMHJSMRMPXCBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-[5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-pyrrolidinyl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8720008
• LogD (pH = 7.4): 1.949432
• Log P: 1.9505142
• 摩尔折射率: 100.3458 cm^3
• 极化性: 33.978867 Å^3
• 极化表面积: 103.2 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: 9
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.31
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6