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

• ChemBase编号: 387324
• 分子式: C15H16ClN5O2
• 平均质量: 333.77284
• 单一同位素质量: 333.09925246
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H16ClN5O2/c1-9(2)14-18-12(19-23-14)8-20(3)15(22)11-7-21-6-10(16)4-5-13(21)17-11/h4-7,9H,8H2,1-3H3
• InChIKey: NITMBSXHIZDVFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5476782
• LogD (pH = 7.4): 2.5518775
• Log P: 2.5519314
• 摩尔折射率: 87.6225 cm^3
• 极化性: 31.945366 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.66
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4