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

• ChemBase编号: 181874
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1([nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C(=O)OCC
• InChI: InChI=1S/C19H26N2O4/c1-7-24-18(22)16-12(5)10(3)14(20-16)9-15-11(4)13(6)17(21-15)19(23)25-8-2/h20-21H,7-9H2,1-6H3
• InChIKey: OKJWYTQBIRWUFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237784
• PubChem CID: 631414

理论计算性质

• Acid pKa: 14.025879
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.294459
• LogD (pH = 7.4): 4.294459
• Log P: 4.294459
• 摩尔折射率: 98.7998 cm^3
• 极化性: 36.707382 Å^3
• 极化表面积: 84.18 Å^2
• 可自由旋转的化学键: 8
• 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