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

• ChemBase编号: 607237
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: c1(n(cc(c1)c1cc(O)ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cn1C)c1cccc(c1)O
• InChI: InChI=1S/C13H13NO3/c1-14-8-10(7-12(14)13(16)17-2)9-4-3-5-11(15)6-9/h3-8,15H,1-2H3
• InChIKey: LVMIYQZLRICECP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.786156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5439217
• LogD (pH = 7.4): 2.5421734
• Log P: 2.5439441
• 摩尔折射率: 64.7334 cm^3
• 极化性: 25.771614 Å^3
• 极化表面积: 51.46 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: 2.81
• LOG S: -2.71
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 3