2-[(4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 223657
• 分子式: C18H15NO4
• 平均质量: 309.316
• 单一同位素质量: 309.10010797
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N)cc2)C)c1ccccc1
• Canonical SMILES: NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)c1ccccc1
• InChI: InChI=1S/C18H15NO4/c1-11-14-8-7-13(22-10-16(19)20)9-15(14)23-18(21)17(11)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,20)
• InChIKey: LKQYUTJMUIWUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxo-3-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164279567
• PubChem CID: 7198274

理论计算性质

• Acid pKa: 14.94352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2642114
• LogD (pH = 7.4): 2.2642114
• Log P: 2.2642114
• 摩尔折射率: 84.6527 cm^3
• 极化性: 32.765293 Å^3
• 极化表面积: 78.62 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