({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 653665
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1c(C)nc2n1cc(Cl)cc2)CC
• InChI: InChI=1S/C16H20ClN5O2/c1-4-21(9-16-19-14(10-23-3)20-24-16)8-13-11(2)18-15-6-5-12(17)7-22(13)15/h5-7H,4,8-10H2,1-3H3
• InChIKey: YTNOZMZRGFGVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8162244
• LogD (pH = 7.4): 1.8166076
• Log P: 1.8588909
• 摩尔折射率: 94.135 cm^3
• 极化性: 34.94949 Å^3
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.95
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 7