2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoic acid

• ChemBase编号: 120560
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(OC(C(=O)O)C)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)OC(C(=O)O)C)C
• InChI: InChI=1S/C16H17NO4/c1-10-8-13(9-18)11(2)17(10)14-4-6-15(7-5-14)21-12(3)16(19)20/h4-9,12H,1-3H3,(H,19,20)
• InChIKey: NNWLCURZXVIPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoic acid
• IUPAC传统名: 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]propanoic acid
• 别名: 2-(4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy)propanoic acid; 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoic acid

登记号

• CAS号: 812642-70-9
• MDL号: MFCD03848136
• PubChem SID: 162214913
• PubChem CID: 2771926

理论计算性质

• Acid pKa: 3.5419822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.984187
• LogD (pH = 7.4): -0.4269519
• Log P: 2.9354658
• 摩尔折射率: 89.7355 cm^3
• 极化性: 30.446445 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true