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

• ChemBase编号: 123517
• 分子式: C13H19NO2
• 平均质量: 221.29546
• 单一同位素质量: 221.14157885
• SMILES: n1(c(c(c(c1C)C)C=O)C)CC1OCCC1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)CC1CCCO1
• InChI: InChI=1S/C13H19NO2/c1-9-10(2)14(11(3)13(9)8-15)7-12-5-4-6-16-12/h8,12H,4-7H2,1-3H3
• InChIKey: RTCIMGGSQZVQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,4,5-trimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde
• 别名: 2,4,5-trimethyl-1-((tetrahydrofuran-2-yl)methyl)-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162217870
• PubChem CID: 43866453

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3204415
• LogD (pH = 7.4): 2.3204415
• Log P: 2.3204415
• 摩尔折射率: 65.8928 cm^3
• 极化性: 24.315649 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true