3-({2-[5-(hydroxymethyl)furan-2-yl]phenyl}carbamoyl)pyrazine-2-carboxylic acid

• ChemBase编号: 225137
• 分子式: C17H13N3O5
• 平均质量: 339.30222
• 单一同位素质量: 339.08552053
• SMILES: c1(c(C(=O)O)nccn1)C(=O)Nc1c(c2oc(cc2)CO)cccc1
• Canonical SMILES: OCc1ccc(o1)c1ccccc1NC(=O)c1nccnc1C(=O)O
• InChI: InChI=1S/C17H13N3O5/c21-9-10-5-6-13(25-10)11-3-1-2-4-12(11)20-16(22)14-15(17(23)24)19-8-7-18-14/h1-8,21H,9H2,(H,20,22)(H,23,24)
• InChIKey: ZPDPLMVQSNHEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[5-(hydroxymethyl)furan-2-yl]phenyl}carbamoyl)pyrazine-2-carboxylic acid
• IUPAC传统名: 3-({2-[5-(hydroxymethyl)furan-2-yl]phenyl}carbamoyl)pyrazine-2-carboxylic acid

登记号

• PubChem SID: 164281047
• PubChem CID: 56723705

理论计算性质

• Acid pKa: 3.0186818
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5270154
• LogD (pH = 7.4): -2.5551722
• Log P: 0.9191927
• 摩尔折射率: 88.0104 cm^3
• 极化性: 33.808872 Å^3
• 极化表面积: 125.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds