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

• ChemBase编号: 220147
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C20H17NO6/c1-11-15-8-7-14(22)9-17(15)27-20(25)16(11)10-18(23)21-13-5-3-12(4-6-13)19(24)26-2/h3-9,22H,10H2,1-2H3,(H,21,23)
• InChIKey: YVAFUMDPJLDVOU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276057
• PubChem CID: 6236758

理论计算性质

• Acid pKa: 7.766509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7345152
• LogD (pH = 7.4): 2.582645
• Log P: 2.7368453
• 摩尔折射率: 98.7376 cm^3
• 极化性: 37.077686 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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