3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide

• ChemBase编号: 335566
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(nc(c1)CNC(=O)CCc1oc(nn1)C1CCCCC1)cccc2C
• Canonical SMILES: O=C(NCc1cn2c(n1)cccc2C)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-6-5-9-17-22-16(13-25(14)17)12-21-18(26)10-11-19-23-24-20(27-19)15-7-3-2-4-8-15/h5-6,9,13,15H,2-4,7-8,10-12H2,1H3,(H,21,26)
• InChIKey: UWVAYFLGYZMBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.895858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7807034
• LogD (pH = 7.4): 1.3320432
• Log P: 1.3477234
• 摩尔折射率: 103.7979 cm^3
• 极化性: 38.5862 Å^3
• 极化表面积: 85.32 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -5.42
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6