6-(4-methoxyphenyl)-7-methyl-N-(1,2-oxazol-3-ylmethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 767216
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NCc1nocc1
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1ccon1
• InChI: InChI=1S/C19H17N5O4/c1-23-16(12-3-5-14(27-2)6-4-12)11-24-10-15(21-17(24)19(23)26)18(25)20-9-13-7-8-28-22-13/h3-8,10-11H,9H2,1-2H3,(H,20,25)
• InChIKey: BHADOBSYZBBQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-7-methyl-N-(1,2-oxazol-3-ylmethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-7-methyl-N-(1,2-oxazol-3-ylmethyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-6-(4-methoxyphenyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.658842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71161926
• LogD (pH = 7.4): 0.7116192
• Log P: 0.71161944
• 摩尔折射率: 100.9489 cm^3
• 极化性: 37.13931 Å^3
• 极化表面积: 102.49 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.39
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 5