N-(4-ethylphenyl)-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 194455
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)Nc1ccc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H23NO4/c1-5-16-6-8-17(9-7-16)23-20(24)12-26-19-11-10-18-13(2)14(3)22(25)27-21(18)15(19)4/h6-11H,5,12H2,1-4H3,(H,23,24)
• InChIKey: XSPQHEVHTHXXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethylphenyl)-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(4-ethylphenyl)-2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164250365
• PubChem CID: 1747991

理论计算性质

• Acid pKa: 12.660128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.70433
• LogD (pH = 7.4): 4.7043276
• Log P: 4.70433
• 摩尔折射率: 105.6962 cm^3
• 极化性: 39.89976 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

• 简要说明: Rotamers (4:1)
• 分类: Derivatives & analogs of Natural Compounds