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

• ChemBase编号: 816599
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2nc(no2)c2occc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccncc1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H16N6O3/c1-3-13(18-21-16(22-27-18)12-5-7-19-8-6-12)24(9-1)11-15-20-17(23-26-15)14-4-2-10-25-14/h2,4-8,10,13H,1,3,9,11H2
• InChIKey: ZEWSAWAIPKXYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[5-(1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-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): 2.090904
• LogD (pH = 7.4): 2.6758657
• Log P: 2.6919065
• 摩尔折射率: 117.442 cm^3
• 极化性: 36.729183 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: 1.25
• LOG S: -1.92
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5