2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide

• ChemBase编号: 214561
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C20H18N2O5/c1-10-12-7-8-16(23)11(2)18(12)27-20(26)14(10)9-17(24)22-15-6-4-3-5-13(15)19(21)25/h3-8,23H,9H2,1-2H3,(H2,21,25)(H,22,24)
• InChIKey: PSVVRKOBJJTNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide
• IUPAC传统名: 2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]benzamide

登记号

• PubChem SID: 164270471
• PubChem CID: 6236238

理论计算性质

• Acid pKa: 8.211926
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7465925
• LogD (pH = 7.4): 2.6855268
• Log P: 2.7474298
• 摩尔折射率: 100.8319 cm^3
• 极化性: 37.252552 Å^3
• 极化表面积: 118.72 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