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

• ChemBase编号: 123518
• 分子式: C13H15NO2
• 平均质量: 217.2637
• 单一同位素质量: 217.11027873
• SMILES: n1(c(c(c(c1C)C)C=O)C)Cc1occc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)Cc1ccco1
• InChI: InChI=1S/C13H15NO2/c1-9-10(2)14(11(3)13(9)8-15)7-12-5-4-6-16-12/h4-6,8H,7H2,1-3H3
• InChIKey: GPEQHJSLTKAIIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217871
• PubChem CID: 30030302

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.686572
• LogD (pH = 7.4): 2.686572
• Log P: 2.686572
• 摩尔折射率: 64.6416 cm^3
• 极化性: 23.445808 Å^3
• 极化表面积: 35.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true