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

• ChemBase编号: 399958
• 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(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)Cc1nnc(o1)CC
• InChI: InChI=1S/C21H21N5O2/c1-3-19-23-24-20(28-19)14-25(4-2)21(27)16-10-11-18-22-17(13-26(18)12-16)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
• InChIKey: JGBYIAMFAYRSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-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): 1.863145
• LogD (pH = 7.4): 2.0471268
• Log P: 2.0501053
• 摩尔折射率: 108.2538 cm^3
• 极化性: 40.895565 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