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

• ChemBase编号: 195526
• 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)NCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16ClNO4/c1-12-8-19(23)25-17-9-15(6-7-16(12)17)24-11-18(22)21-10-13-2-4-14(20)5-3-13/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: LQBFCJJSNDPCGC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251436
• PubChem CID: 1078096

理论计算性质

• Acid pKa: 13.194661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1483176
• LogD (pH = 7.4): 3.1483169
• Log P: 3.1483176
• 摩尔折射率: 94.5147 cm^3
• 极化性: 36.42495 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 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