2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4-dimethoxyphenyl)acetamide

• ChemBase编号: 219910
• 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)OC)OC)CC(=O)Nc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO7/c1-12-15(11-20(24)23-13-6-7-16(27-3)17(8-13)28-4)22(25)30-19-10-14(26-2)9-18(29-5)21(12)19/h6-10H,11H2,1-5H3,(H,23,24)
• InChIKey: HWXBSRDVNDRBNT-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-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3,4-dimethoxyphenyl)acetamide

登记号

• PubChem SID: 164275820
• PubChem CID: 4973112

理论计算性质

• Acid pKa: 10.87689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4062467
• LogD (pH = 7.4): 2.4061036
• Log P: 2.4062483
• 摩尔折射率: 110.5842 cm^3
• 极化性: 42.133488 Å^3
• 极化表面积: 92.32 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