2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]acetamide

• ChemBase编号: 225796
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCCn1cccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCn1cccc1
• InChI: InChI=1S/C21H24N2O5/c1-14-16(13-19(24)22-7-6-10-23-8-4-5-9-23)21(25)28-18-12-15(26-2)11-17(27-3)20(14)18/h4-5,8-9,11-12H,6-7,10,13H2,1-3H3,(H,22,24)
• InChIKey: ZKASIILRDNTQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(pyrrol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164281706
• PubChem CID: 71753567

理论计算性质

• Acid pKa: 14.6516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8692633
• LogD (pH = 7.4): 1.8692633
• Log P: 1.8692633
• 摩尔折射率: 104.7093 cm^3
• 极化性: 40.313114 Å^3
• 极化表面积: 78.79 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