N-(3-acetamidophenyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 218997
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C20H18N2O5/c1-11-16-7-6-15(24)9-18(16)27-20(26)17(11)10-19(25)22-14-5-3-4-13(8-14)21-12(2)23/h3-9,24H,10H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: KQAITIJWZFXVHC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274907
• PubChem CID: 16408927

理论计算性质

• Acid pKa: 7.7665114
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9687487
• LogD (pH = 7.4): 1.8168794
• Log P: 1.9710785
• 摩尔折射率: 101.5753 cm^3
• 极化性: 37.524326 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4
• 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