5-{[(pyridin-3-ylmethyl)amino]methyl}furan-2-carboxylic acid

• ChemBase编号: 124377
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: c1(oc(cc1)CNCc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CNCc1cccnc1
• InChI: InChI=1S/C12H12N2O3/c15-12(16)11-4-3-10(17-11)8-14-7-9-2-1-5-13-6-9/h1-6,14H,7-8H2,(H,15,16)
• InChIKey: VJKZJRSOKVCZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(pyridin-3-ylmethyl)amino]methyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{[(pyridin-3-ylmethyl)amino]methyl}furan-2-carboxylic acid
• 别名: 5-(((pyridin-3-ylmethyl)amino)methyl)furan-2-carboxylic acid

登记号

• PubChem SID: 162218730
• PubChem CID: 17605320

理论计算性质

• Acid pKa: 2.7379827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7953215
• LogD (pH = 7.4): -2.0161383
• Log P: -1.7989209
• 摩尔折射率: 61.2863 cm^3
• 极化性: 23.453157 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true