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

• ChemBase编号: 197972
• 分子式: C19H16BrNO4
• 平均质量: 402.23864
• 单一同位素质量: 401.02627
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(c(cc1)Br)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Br)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16BrNO4/c1-11-8-19(23)25-17-9-14(4-5-15(11)17)24-10-18(22)21-13-3-6-16(20)12(2)7-13/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: WLKNHTMETVLAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-bromo-3-methylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(4-bromo-3-methylphenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164253882
• PubChem CID: 1752103

理论计算性质

• Acid pKa: 12.565235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.119542
• LogD (pH = 7.4): 4.1195393
• Log P: 4.119542
• 摩尔折射率: 99.3197 cm^3
• 极化性: 37.249622 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