1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase编号: 217903
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: c1(cn(c(=O)cc1)CCc1c2c([nH]c1)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CCn1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C17H16N2O4/c1-23-13-3-4-15-14(8-13)11(9-18-15)6-7-19-10-12(17(21)22)2-5-16(19)20/h2-5,8-10,18H,6-7H2,1H3,(H,21,22)
• InChIKey: KRKFZUCEHUOSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid

登记号

• PubChem SID: 164273813
• PubChem CID: 16407892

理论计算性质

• Acid pKa: 3.6296456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23693441
• LogD (pH = 7.4): -1.7026464
• Log P: 1.6298169
• 摩尔折射率: 85.8585 cm^3
• 极化性: 33.284405 Å^3
• 极化表面积: 82.63 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