ethyl 4-butyl-5-{[3-butyl-5-(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 184616
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: c1([nH]c(c(c1C)CCCC)Cc1[nH]c(c(c1CCCC)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCCc1c(Cc2[nH]c(c(c2CCCC)C)C(=O)OCC)[nH]c(c1C)C(=O)OCC
• InChI: InChI=1S/C25H38N2O4/c1-7-11-13-18-16(5)22(24(28)30-9-3)26-20(18)15-21-19(14-12-8-2)17(6)23(27-21)25(29)31-10-4/h26-27H,7-15H2,1-6H3
• InChIKey: GQRFRQRLSWCWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-butyl-5-{[3-butyl-5-(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-butyl-5-{[3-butyl-5-(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-1H-pyrrole-2-carboxylate

登记号

• PubChem SID: 164240526
• PubChem CID: 3637322

理论计算性质

• Acid pKa: 13.8808975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.961871
• LogD (pH = 7.4): 6.9618707
• Log P: 6.961871
• 摩尔折射率: 126.4058 cm^3
• 极化性: 47.73797 Å^3
• 极化表面积: 84.18 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds