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

• ChemBase编号: 122633
• 分子式: C16H19NO
• 平均质量: 241.32816
• 单一同位素质量: 241.14666423
• SMILES: n1(c(c(cc1C)C=O)C)CCCc1ccccc1
• Canonical SMILES: O=Cc1cc(n(c1C)CCCc1ccccc1)C
• InChI: InChI=1S/C16H19NO/c1-13-11-16(12-18)14(2)17(13)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3
• InChIKey: OTPYJLGMYKETDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216986
• PubChem CID: 17571608

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.846134
• LogD (pH = 7.4): 3.846134
• Log P: 3.846134
• 摩尔折射率: 76.5655 cm^3
• 极化性: 28.44413 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true