ethyl 5-(hex-1-yn-1-yl)pyridine-3-carboxylate

• ChemBase编号: 82949
• 分子式: C14H17NO2
• 平均质量: 231.29028
• 单一同位素质量: 231.12592879
• SMILES: n1cc(cc(c1)C#CCCCC)C(=O)OCC
• Canonical SMILES: CCCCC#Cc1cncc(c1)C(=O)OCC
• InChI: InChI=1S/C14H17NO2/c1-3-5-6-7-8-12-9-13(11-15-10-12)14(16)17-4-2/h9-11H,3-6H2,1-2H3
• InChIKey: ZDGQOKBLSRSXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(hex-1-yn-1-yl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(hex-1-yn-1-yl)pyridine-3-carboxylate
• 别名: ethyl 5-hex-1-ynylnicotinate

登记号

• MDL号: MFCD02089791
• PubChem SID: 162070068
• PubChem CID: 2779347

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4365726
• LogD (pH = 7.4): 3.4368265
• Log P: 3.4368298
• 摩尔折射率: 65.1511 cm^3
• 极化性: 25.633545 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true