6-chloro-2-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 475539
• 分子式: C13H11ClN4O2
• 平均质量: 290.70504
• 单一同位素质量: 290.05705329
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NCc1nocc1
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)NCc1nocc1)c(n2)C
• InChI: InChI=1S/C13H11ClN4O2/c1-8-12(13(19)15-6-10-4-5-20-17-10)18-7-9(14)2-3-11(18)16-8/h2-5,7H,6H2,1H3,(H,15,19)
• InChIKey: YAMGWRSGKSMUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-2-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-N-(isoxazol-3-ylmethyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.63276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5961593
• LogD (pH = 7.4): 0.6589066
• Log P: 0.65977216
• 摩尔折射率: 74.7177 cm^3
• 极化性: 27.294565 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.57
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 3