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

• ChemBase编号: 635999
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2nc(no2)c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H20N6O2/c1-14-7-2-3-8-15(14)19-23-18(28-25-19)13-27-12-6-10-17(27)21-24-20(26-29-21)16-9-4-5-11-22-16/h2-5,7-9,11,17H,6,10,12-13H2,1H3
• InChIKey: MZYXMJRJDDFISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-[5-(1-{[3-(2-methylphenyl)-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): 3.7981293
• LogD (pH = 7.4): 4.500261
• Log P: 4.5232306
• 摩尔折射率: 129.7203 cm^3
• 极化性: 41.578514 Å^3
• 极化表面积: 93.97 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: 8
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.97
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5