1-(3,4-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 279813
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C15H17NO3/c1-10-7-12(9-17)11(2)16(10)13-5-6-14(18-3)15(8-13)19-4/h5-9H,1-4H3
• InChIKey: VXJYQMDQTVBTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444931
• PubChem SID: 164335723
• PubChem CID: 16228364

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7609
• LogD (pH = 7.4): 1.7609
• Log P: 1.7609
• 摩尔折射率: 85.6202 cm^3
• 极化性: 28.766445 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.523

产品相关信息

• 纯度: 95%