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

• ChemBase编号: 196051
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(CCc1ccccc1)C)C
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)oc(=O)cc2C)CCc1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-15-12-22(25)27-20-13-18(10-11-19(15)20)26-14-21(24)23-16(2)8-9-17-6-4-3-5-7-17/h3-7,10-13,16H,8-9,14H2,1-2H3,(H,23,24)
• InChIKey: ZADITRSPWMAPBV-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-phenylbutan-2-yl)acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide

登记号

• PubChem SID: 164251961
• PubChem CID: 5235305

理论计算性质

• Acid pKa: 14.859871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6940777
• LogD (pH = 7.4): 3.6940777
• Log P: 3.6940777
• 摩尔折射率: 103.4847 cm^3
• 极化性: 40.064598 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 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