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

• ChemBase编号: 214495
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H19NO6/c1-12-16-9-8-15(26-2)10-18(16)28-21(25)17(12)11-19(23)22-14-6-4-13(5-7-14)20(24)27-3/h4-10H,11H2,1-3H3,(H,22,23)
• InChIKey: GLBOMKMZUGAUMP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270405
• PubChem CID: 4967701

理论计算性质

• Acid pKa: 10.950132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8827376
• LogD (pH = 7.4): 2.882617
• Log P: 2.8827393
• 摩尔折射率: 103.2199 cm^3
• 极化性: 38.981564 Å^3
• 极化表面积: 90.93 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