N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 767919
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C19H16N4O3/c1-25-15-4-2-3-13(9-15)17-10-16(26-22-17)11-21-19(24)14-5-6-18-20-7-8-23(18)12-14/h2-10,12H,11H2,1H3,(H,21,24)
• InChIKey: JVXOICIUBONFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.927796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0870165
• LogD (pH = 7.4): 1.693479
• Log P: 1.7182899
• 摩尔折射率: 97.071 cm^3
• 极化性: 37.006126 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5