N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 715158
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)cn2c(ncc2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc2n(c1)ccn2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H21N5O2/c1-4-21(11-14-19-16(24-20-14)9-12(2)3)17(23)13-5-6-15-18-7-8-22(15)10-13/h5-8,10,12H,4,9,11H2,1-3H3
• InChIKey: HCYVTKQDFLXXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4868047
• LogD (pH = 7.4): 2.117129
• Log P: 2.1419227
• 摩尔折射率: 92.5134 cm^3
• 极化性: 33.668575 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 1.25
• LOG S: -2.65
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6