2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 648832
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(n2c(nc1C)cccc2)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C14H16N4O3/c1-10-12(18-6-3-2-4-11(18)16-10)13(19)15-5-7-17-8-9-21-14(17)20/h2-4,6H,5,7-9H2,1H3,(H,15,19)
• InChIKey: RIWPFHOBIOKTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.005444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49006248
• LogD (pH = 7.4): -0.4223972
• Log P: -0.42145786
• 摩尔折射率: 76.3254 cm^3
• 极化性: 28.348139 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.05
• LOG S: -3.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4