methyl 4-(3-acetamidophenyl)-1H-pyrrole-2-carboxylate

• ChemBase编号: 696615
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(cc(c[nH]1)c1cc(NC(=O)C)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C14H14N2O3/c1-9(17)16-12-5-3-4-10(6-12)11-7-13(15-8-11)14(18)19-2/h3-8,15H,1-2H3,(H,16,17)
• InChIKey: FPABSOBNVJEJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-acetamidophenyl)-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 4-(3-acetamidophenyl)-1H-pyrrole-2-carboxylate
• 别名: methyl 4-[3-(acetylamino)phenyl]-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.117814
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8615437
• LogD (pH = 7.4): 1.8615358
• Log P: 1.8615438
• 摩尔折射率: 72.7188 cm^3
• 极化性: 28.283243 Å^3
• 极化表面积: 71.19 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: 2
• Log P: 1.82
• LOG S: -2.64
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4