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

• ChemBase编号: 225382
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1cccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1cccc1
• InChI: InChI=1S/C20H22N2O5/c1-13-14-6-7-16(25-2)19(26-3)18(14)27-20(24)15(13)12-17(23)21-8-11-22-9-4-5-10-22/h4-7,9-10H,8,11-12H2,1-3H3,(H,21,23)
• InChIKey: ROPMICVBDWKUIU-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-[2-(1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(pyrrol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164281292
• PubChem CID: 56763587

理论计算性质

• Acid pKa: 14.64696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8093035
• LogD (pH = 7.4): 1.8093035
• Log P: 1.8093035
• 摩尔折射率: 99.8439 cm^3
• 极化性: 38.47843 Å^3
• 极化表面积: 78.79 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