1-(4-methoxyphenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 123828
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)c(c(c1C)C=O)C
• InChI: InChI=1S/C15H17NO2/c1-10-11(2)16(12(3)15(10)9-17)13-5-7-14(18-4)8-6-13/h5-9H,1-4H3
• InChIKey: HCFUDILGLSQEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-(4-methoxyphenyl)-2,4,5-trimethylpyrrole-3-carbaldehyde
• 别名: 1-(4-methoxyphenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162218181
• PubChem CID: 30030257

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4808
• LogD (pH = 7.4): 2.4808
• Log P: 2.4808
• 摩尔折射率: 84.1982 cm^3
• 极化性: 28.021479 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true