3-({4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl}carbamoyl)pyrazine-2-carboxylic acid

• ChemBase编号: 225258
• 分子式: C18H15N3O6
• 平均质量: 369.3282
• 单一同位素质量: 369.09608522
• SMILES: c1(c(C(=O)O)nccn1)C(=O)Nc1cc(c(c2oc(cc2)CO)cc1)OC
• Canonical SMILES: COc1cc(ccc1c1ccc(o1)CO)NC(=O)c1nccnc1C(=O)O
• InChI: InChI=1S/C18H15N3O6/c1-26-14-8-10(2-4-12(14)13-5-3-11(9-22)27-13)21-17(23)15-16(18(24)25)20-7-6-19-15/h2-8,22H,9H2,1H3,(H,21,23)(H,24,25)
• InChIKey: FSLMTNMHHQYWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl}carbamoyl)pyrazine-2-carboxylic acid
• IUPAC传统名: 3-({4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl}carbamoyl)pyrazine-2-carboxylic acid

登记号

• PubChem SID: 164281168
• PubChem CID: 56723796

理论计算性质

• Acid pKa: 3.0187247
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6846398
• LogD (pH = 7.4): -2.7120728
• Log P: 0.7615214
• 摩尔折射率: 94.4736 cm^3
• 极化性: 36.35291 Å^3
• 极化表面积: 134.78 Å^2
• 可自由旋转的化学键: 6
• 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