methyl 6-(5-methyl-1H-indol-3-yl)pyridine-3-carboxylate

• ChemBase编号: 713463
• 分子式: C16H14N2O2
• 平均质量: 266.29456
• 单一同位素质量: 266.1055277
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C16H14N2O2/c1-10-3-5-14-12(7-10)13(9-18-14)15-6-4-11(8-17-15)16(19)20-2/h3-9,18H,1-2H3
• InChIKey: OQAGVFOFUJEKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(5-methyl-1H-indol-3-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(5-methyl-1H-indol-3-yl)pyridine-3-carboxylate
• 别名: methyl 6-(5-methyl-1H-indol-3-yl)nicotinate

理论计算性质

JChem

• Acid pKa: 14.9498415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.40404
• LogD (pH = 7.4): 3.404306
• Log P: 3.4043095
• 摩尔折射率: 76.8183 cm^3
• 极化性: 31.835823 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.76
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3