2-[(5-hydroxypyrazin-2-yl)formamido]-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 671934
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(C(=O)NCC(=O)Nc2c(ccc(c2)C)OC)ncc(nc1)O
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)c1ncc(nc1)O)C
• InChI: InChI=1S/C15H16N4O4/c1-9-3-4-12(23-2)10(5-9)19-14(21)8-18-15(22)11-6-17-13(20)7-16-11/h3-7H,8H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)
• InChIKey: MCRJBPPJRIWVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxypyrazin-2-yl)formamido]-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-[(5-hydroxypyrazin-2-yl)formamido]-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 5-hydroxy-N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.703054
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5569684
• LogD (pH = 7.4): 0.55487114
• Log P: 0.5569952
• 摩尔折射率: 83.508 cm^3
• 极化性: 30.834074 Å^3
• 极化表面积: 113.44 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: 3
• Log P: 0.42
• LOG S: -1.86
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 5