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

• ChemBase编号: 220384
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)ccc(c3)O)cc(c1OC)OC
• InChI: InChI=1S/C21H21NO7/c1-11-14-6-5-13(23)9-16(14)29-21(25)15(11)10-19(24)22-12-7-17(26-2)20(28-4)18(8-12)27-3/h5-9,23H,10H2,1-4H3,(H,22,24)
• InChIKey: IUVNFDCCIONVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164276294
• PubChem CID: 17572198

理论计算性质

• Acid pKa: 7.7665105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2580245
• LogD (pH = 7.4): 2.1061547
• Log P: 2.2603543
• 摩尔折射率: 106.1019 cm^3
• 极化性: 40.23113 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 6
• 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