N-(2,4-difluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 196911
• 分子式: C18H13F2NO4
• 平均质量: 345.2969264
• 单一同位素质量: 345.08126434
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1c(cc(cc1)F)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H13F2NO4/c1-10-6-18(23)25-16-8-12(3-4-13(10)16)24-9-17(22)21-15-5-2-11(19)7-14(15)20/h2-8H,9H2,1H3,(H,21,22)
• InChIKey: WUKLJIDNIOQZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(2,4-difluorophenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164252821
• PubChem CID: 907421

理论计算性质

• Acid pKa: 11.304143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1227715
• LogD (pH = 7.4): 3.1227205
• Log P: 3.122772
• 摩尔折射率: 87.0885 cm^3
• 极化性: 32.14189 Å^3
• 极化表面积: 64.63 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