N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 198177
• 分子式: C19H16ClNO4
• 平均质量: 357.78764
• 单一同位素质量: 357.07678568
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(ccc1C)Cl)C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16ClNO4/c1-11-3-4-13(20)8-16(11)21-18(22)10-24-14-5-6-15-12(2)7-19(23)25-17(15)9-14/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: PYASDFJEFGLLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164254087
• PubChem CID: 1149740

理论计算性质

• Acid pKa: 12.50512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9548342
• LogD (pH = 7.4): 3.954831
• Log P: 3.9548342
• 摩尔折射率: 96.5017 cm^3
• 极化性: 36.34089 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