2,5-dimethyl-1-(naphthalen-2-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 311445
• 分子式: C17H15NO
• 平均质量: 249.3071
• 单一同位素质量: 249.11536411
• SMILES: n1(c(cc(c1C)C=O)C)c1cc2c(cc1)cccc2
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C17H15NO/c1-12-9-16(11-19)13(2)18(12)17-8-7-14-5-3-4-6-15(14)10-17/h3-11H,1-2H3
• InChIKey: RQNRDDLLJCHDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-(naphthalen-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,5-dimethyl-1-(naphthalen-2-yl)pyrrole-3-carbaldehyde
• 别名: 2,5-dimethyl-1-(2-naphthyl)-1H-pyrrole-3-carbaldehyde

登记号

• CAS号: 347332-17-6
• MDL号: MFCD02215665

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0358663
• LogD (pH = 7.4): 4.0358663
• Log P: 4.0358663
• 摩尔折射率: 89.144 cm^3
• 极化性: 31.369345 Å^3
• 极化表面积: 22.0 Å^2