methyl 4-(2-methoxypyridin-3-yl)-1H-pyrrole-2-carboxylate

• ChemBase编号: 833147
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: c1(cc([nH]c1)C(=O)OC)c1c(nccc1)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1)c1cccnc1OC
• InChI: InChI=1S/C12H12N2O3/c1-16-11-9(4-3-5-13-11)8-6-10(14-7-8)12(15)17-2/h3-7,14H,1-2H3
• InChIKey: VITRFEDEEJZPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-methoxypyridin-3-yl)-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 4-(2-methoxypyridin-3-yl)-1H-pyrrole-2-carboxylate
• 别名: methyl 4-(2-methoxypyridin-3-yl)-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.324182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8423476
• LogD (pH = 7.4): 1.8428899
• Log P: 1.8429472
• 摩尔折射率: 62.4756 cm^3
• 极化性: 25.035559 Å^3
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.61
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 4