2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]acetamide

• ChemBase编号: 225783
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCn1cccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCCn1cccc1
• InChI: InChI=1S/C21H24N2O5/c1-14-15-7-8-17(26-2)20(27-3)19(15)28-21(25)16(14)13-18(24)22-9-6-12-23-10-4-5-11-23/h4-5,7-8,10-11H,6,9,12-13H2,1-3H3,(H,22,24)
• InChIKey: XFJIXNZARNMTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(pyrrol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164281693
• PubChem CID: 71753555

理论计算性质

• Acid pKa: 14.703175
• 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: 40.3148 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