6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 627227
• 分子式: C20H18FN5O4
• 平均质量: 411.3864232
• 单一同位素质量: 411.1342823
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCc1noc(c1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C20H18FN5O4/c1-11-6-12(24-30-11)8-22-19(27)16-9-26-10-17(25(2)20(28)18(26)23-16)14-5-4-13(29-3)7-15(14)21/h4-7,9-10H,8H2,1-3H3,(H,22,27)
• InChIKey: UWGDHIAGAWJUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(5-methylisoxazol-3-yl)methyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.667723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0538814
• LogD (pH = 7.4): 1.0538825
• Log P: 1.0538827
• 摩尔折射率: 106.315 cm^3
• 极化性: 38.650738 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: 1.07
• LOG S: -3.11
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 5