1-{4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 200136
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(c(c(n(c1C)CCc1cc(c(cc1)OC)OC)C)C(=O)C)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(C)c(c(c1C)C(=O)C)C(=O)C
• InChI: InChI=1S/C20H25NO4/c1-12-19(14(3)22)20(15(4)23)13(2)21(12)10-9-16-7-8-17(24-5)18(11-16)25-6/h7-8,11H,9-10H2,1-6H3
• InChIKey: CEDWOGPSKCAVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl}ethanone

登记号

• PubChem SID: 164256046
• PubChem CID: 908388

理论计算性质

• Acid pKa: 15.4000225
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4890156
• LogD (pH = 7.4): 2.4890156
• Log P: 2.4890156
• 摩尔折射率: 99.1125 cm^3
• 极化性: 37.20186 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7
• 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