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

• ChemBase编号: 426540
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2nc(on2)c2occc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccccn1)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H16N6O3/c1-2-8-19-12(5-1)16-21-17(26-23-16)13-6-3-9-24(13)11-15-20-18(27-22-15)14-7-4-10-25-14/h1-2,4-5,7-8,10,13H,3,6,9,11H2
• InChIKey: KRRYSNCZGUXPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{[5-(furan-2-yl)-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-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-[5-(1-{[5-(2-furyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8793786
• LogD (pH = 7.4): 3.0758402
• Log P: 3.0790195
• 摩尔折射率: 116.9442 cm^3
• 极化性: 36.74062 Å^3
• 极化表面积: 107.11 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: 9
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.45
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5