2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

• ChemBase编号: 213753
• 分子式: C22H23NO7
• 平均质量: 413.42052
• 单一同位素质量: 413.14745208
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)c(O)cc(c3)O)ccc1OC
• InChI: InChI=1S/C22H23NO7/c1-12-15(22(27)30-19-10-14(24)9-16(25)21(12)19)11-20(26)23-7-6-13-4-5-17(28-2)18(8-13)29-3/h4-5,8-10,24-25H,6-7,11H2,1-3H3,(H,23,26)
• InChIKey: UOJVKJZEBPWZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164269663
• PubChem CID: 6221828

理论计算性质

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.3986845
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.104611
• LogD (pH = 7.4): 1.8018839
• Log P: 2.1100261
• 摩尔折射率: 109.4288 cm^3
• 极化性: 42.004993 Å^3
• 极化表面积: 114.32 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds