2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 218364
• 分子式: C23H25NO8
• 平均质量: 443.4465
• 单一同位素质量: 443.15801677
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)ccc(c3OC)OC)cc(c1OC)OC
• InChI: InChI=1S/C23H25NO8/c1-12-14-7-8-16(27-2)22(31-6)20(14)32-23(26)15(12)11-19(25)24-13-9-17(28-3)21(30-5)18(10-13)29-4/h7-10H,11H2,1-6H3,(H,24,25)
• InChIKey: QRCHJQCMSBDLRV-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164274274
• PubChem CID: 16408333

理论计算性质

• Acid pKa: 10.936047
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2485757
• LogD (pH = 7.4): 2.248451
• Log P: 2.248577
• 摩尔折射率: 117.0474 cm^3
• 极化性: 44.67895 Å^3
• 极化表面积: 101.55 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