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

• ChemBase编号: 348010
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1CNC(=O)CCc1nc2n(c1)cccc2)c1cc(ccc1)C
• Canonical SMILES: O=C(NCc1onc(n1)c1cccc(c1)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H19N5O2/c1-14-5-4-6-15(11-14)20-23-19(27-24-20)12-21-18(26)9-8-16-13-25-10-3-2-7-17(25)22-16/h2-7,10-11,13H,8-9,12H2,1H3,(H,21,26)
• InChIKey: DZEXZBNUCPIJCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.881474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1921575
• LogD (pH = 7.4): 2.9213161
• Log P: 2.948937
• 摩尔折射率: 113.1481 cm^3
• 极化性: 38.60365 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6