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

• ChemBase编号: 587742
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)Cc1onc(n1)CC
• InChI: InChI=1S/C21H21N5O2/c1-3-18-23-20(28-24-18)14-25(4-2)21(27)16-10-11-19-22-17(13-26(19)12-16)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
• InChIKey: OTKKJQZRDKSVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenylimidazo[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): 3.2688117
• LogD (pH = 7.4): 3.4548154
• Log P: 3.4578202
• 摩尔折射率: 108.128 cm^3
• 极化性: 40.89527 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: 2.19
• LOG S: -3.81
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6