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

• ChemBase编号: 225425
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCn1cccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCn1cccc1
• InChI: InChI=1S/C20H22N2O5/c1-13-15(12-18(23)21-6-9-22-7-4-5-8-22)20(24)27-17-11-14(25-2)10-16(26-3)19(13)17/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,21,23)
• InChIKey: ADRFOFCZOGBGSO-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-[2-(1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(pyrrol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164281335
• PubChem CID: 56763626

理论计算性质

• Acid pKa: 14.598862
• 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: 38.47675 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