2,4-diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase编号: 213627
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: c1(c(c([nH]c1C#CCCCC)C(=O)OCC)C)C(=O)OCC
• Canonical SMILES: CCCCC#Cc1[nH]c(c(c1C(=O)OCC)C)C(=O)OCC
• InChI: InChI=1S/C17H23NO4/c1-5-8-9-10-11-13-14(16(19)21-6-2)12(4)15(18-13)17(20)22-7-3/h18H,5-9H2,1-4H3
• InChIKey: UTCWLFPYOYOLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC传统名: 2,4-diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

登记号

• PubChem SID: 164269537
• PubChem CID: 4868639

理论计算性质

• Acid pKa: 8.2592125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.447432
• LogD (pH = 7.4): 4.39914
• Log P: 4.448095
• 摩尔折射率: 83.6369 cm^3
• 极化性: 32.298878 Å^3
• 极化表面积: 68.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds