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

• ChemBase编号: 221018
• 分子式: C19H16N2O5
• 平均质量: 352.34074
• 单一同位素质量: 352.10592162
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C19H16N2O5/c1-10-12-7-6-11(22)8-16(12)26-19(25)14(10)9-17(23)21-15-5-3-2-4-13(15)18(20)24/h2-8,22H,9H2,1H3,(H2,20,24)(H,21,23)
• InChIKey: XYOKATOJTHKUOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276928
• PubChem CID: 6222243

理论计算性质

• Acid pKa: 7.766491
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2316785
• LogD (pH = 7.4): 2.0798008
• Log P: 2.2340086
• 摩尔折射率: 95.7907 cm^3
• 极化性: 35.491432 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