2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizine-1-carbaldehyde

• ChemBase编号: 228939
• 分子式: C17H16N2O
• 平均质量: 264.32174
• 单一同位素质量: 264.12626314
• SMILES: n12c(c(c(c1CCc1ccncc1)C)C=O)cccc2
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)CCc1ccncc1
• InChI: InChI=1S/C17H16N2O/c1-13-15(12-20)17-4-2-3-11-19(17)16(13)6-5-14-7-9-18-10-8-14/h2-4,7-12H,5-6H2,1H3
• InChIKey: POCLJTHDOHYNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizine-1-carbaldehyde
• IUPAC传统名: 2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizine-1-carbaldehyde
• 别名: 2-Methyl-3-(2-pyridin-4-yl-ethyl)-indolizine-1-carbaldehyde

登记号

• MDL号: MFCD02707613
• PubChem SID: 164284849
• PubChem CID: 2064132

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6028724
• LogD (pH = 7.4): 2.9118683
• Log P: 2.9184675
• 摩尔折射率: 81.9787 cm^3
• 极化性: 30.762539 Å^3
• 极化表面积: 34.37 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): 3.398

产品相关信息

• 纯度: 95%