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

• ChemBase编号: 196079
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCc1ccc(cc1)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H19NO4/c1-13-3-5-15(6-4-13)11-21-19(22)12-24-16-7-8-17-14(2)9-20(23)25-18(17)10-16/h3-10H,11-12H2,1-2H3,(H,21,22)
• InChIKey: RRWSLHRIOPPDLO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251989
• PubChem CID: 907262

理论计算性质

• Acid pKa: 13.986666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0576942
• LogD (pH = 7.4): 3.0576942
• Log P: 3.0576942
• 摩尔折射率: 94.7511 cm^3
• 极化性: 36.303204 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