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

• ChemBase编号: 659056
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n12c(nc(c1)CCC(=O)NCc1nc(on1)CC)cccc2
• Canonical SMILES: CCc1onc(n1)CNC(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C15H17N5O2/c1-2-15-18-12(19-22-15)9-16-14(21)7-6-11-10-20-8-4-3-5-13(20)17-11/h3-5,8,10H,2,6-7,9H2,1H3,(H,16,21)
• InChIKey: GPDIYTUXWVGLHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.690573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49798083
• LogD (pH = 7.4): 1.2271388
• Log P: 1.2547604
• 摩尔折射率: 81.9471 cm^3
• 极化性: 30.209269 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: 0.03
• LOG S: -3.28
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5