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

• ChemBase编号: 214723
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C23H25NO7/c1-13-15-7-9-18(28-3)22(30-5)21(15)31-23(26)16(13)11-20(25)24-12-14-6-8-17(27-2)19(10-14)29-4/h6-10H,11-12H2,1-5H3,(H,24,25)
• InChIKey: VQZJPHMHJATPCA-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-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164270633
• PubChem CID: 4968114

理论计算性质

• Acid pKa: 14.451147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1131532
• LogD (pH = 7.4): 2.113153
• Log P: 2.1131532
• 摩尔折射率: 113.6384 cm^3
• 极化性: 43.97788 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 8
• 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