1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 311572
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(N(C)C)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C15H18N2O/c1-11-9-13(10-18)12(2)17(11)15-7-5-14(6-8-15)16(3)4/h5-10H,1-4H3
• InChIKey: XBBUEQVVPOQCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
• 别名: 1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

登记号

• CAS号: 32570-93-7
• MDL号: MFCD02629364

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2118301
• LogD (pH = 7.4): 3.1136873
• Log P: 3.1544333
• 摩尔折射率: 87.1224 cm^3
• 极化性: 28.573925 Å^3
• 极化表面积: 25.24 Å^2