methyl 4-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoate

• ChemBase编号: 220190
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H21NO7/c1-12-16(11-19(24)23-14-7-5-13(6-8-14)21(25)29-4)22(26)30-18-10-15(27-2)9-17(28-3)20(12)18/h5-10H,11H2,1-4H3,(H,23,24)
• InChIKey: TVTNDXBTLWIQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 4-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]benzoate

登记号

• PubChem SID: 164276100
• PubChem CID: 4967610

理论计算性质

• Acid pKa: 10.870458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7250662
• LogD (pH = 7.4): 2.724921
• Log P: 2.7250679
• 摩尔折射率: 109.6831 cm^3
• 极化性: 41.523254 Å^3
• 极化表面积: 100.16 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