6-[4-(benzyloxy)-3-methylphenyl]pyrazine-2-carboxylic acid

• ChemBase编号: 551728
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: n1c(C(=O)O)cncc1c1cc(c(OCc2ccccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1OCc1ccccc1)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C19H16N2O3/c1-13-9-15(16-10-20-11-17(21-16)19(22)23)7-8-18(13)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: KUTDNFCVDDGXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(benzyloxy)-3-methylphenyl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[4-(benzyloxy)-3-methylphenyl]pyrazine-2-carboxylic acid
• 别名: 6-[4-(benzyloxy)-3-methylphenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4216914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6263604
• LogD (pH = 7.4): 0.29690823
• Log P: 3.694633
• 摩尔折射率: 89.5096 cm^3
• 极化性: 35.697426 Å^3
• 极化表面积: 72.31 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: 2.86
• LOG S: -3.98
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5