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

• ChemBase编号: 214466
• 分子式: C24H27NO7
• 平均质量: 441.47368
• 单一同位素质量: 441.17875221
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C24H27NO7/c1-14-16-7-9-19(29-3)23(31-5)22(16)32-24(27)17(14)13-21(26)25-11-10-15-6-8-18(28-2)20(12-15)30-4/h6-9,12H,10-11,13H2,1-5H3,(H,25,26)
• InChIKey: ODAJUQSWQXOJOD-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-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164270376
• PubChem CID: 4967650

理论计算性质

• Acid pKa: 14.597107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4018142
• LogD (pH = 7.4): 2.4018142
• Log P: 2.4018142
• 摩尔折射率: 118.3934 cm^3
• 极化性: 45.8149 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 9
• 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