methyl 4-(2-fluoro-5-methoxyphenyl)-1H-pyrrole-2-carboxylate

• ChemBase编号: 406588
• 分子式: C13H12FNO3
• 平均质量: 249.2376832
• 单一同位素质量: 249.08012147
• SMILES: c1(cc([nH]c1)C(=O)OC)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1c[nH]c(c1)C(=O)OC)F
• InChI: InChI=1S/C13H12FNO3/c1-17-9-3-4-11(14)10(6-9)8-5-12(15-7-8)13(16)18-2/h3-7,15H,1-2H3
• InChIKey: AWZPWDISKZVFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-fluoro-5-methoxyphenyl)-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 4-(2-fluoro-5-methoxyphenyl)-1H-pyrrole-2-carboxylate
• 别名: methyl 4-(2-fluoro-5-methoxyphenyl)-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.417132
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6088636
• LogD (pH = 7.4): 2.6088238
• Log P: 2.608864
• 摩尔折射率: 64.5354 cm^3
• 极化性: 25.593561 Å^3
• 极化表面积: 51.32 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.84
• 极化表面积: 51.32 Å^2
• 可自由旋转的化学键: 4