methyl 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetate

• ChemBase编号: 122708
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C16H17NO3/c1-11-8-14(10-18)12(2)17(11)15-6-4-13(5-7-15)9-16(19)20-3/h4-8,10H,9H2,1-3H3
• InChIKey: HXANJYAVBOKAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetate
• IUPAC传统名: methyl 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenyl]acetate
• 别名: methyl 2-(4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetate

登记号

• PubChem SID: 162217061
• PubChem CID: 17571643

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9289
• LogD (pH = 7.4): 1.9289
• Log P: 1.9289
• 摩尔折射率: 88.7705 cm^3
• 极化性: 30.017374 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true