N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide

• ChemBase编号: 213021
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C24H27NO6/c1-14-10-20(23-15(2)16(3)24(27)31-21(23)11-14)30-13-22(26)25-9-8-17-6-7-18(28-4)19(12-17)29-5/h6-7,10-12H,8-9,13H2,1-5H3,(H,25,26)
• InChIKey: AJTBRMHOFPCWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamide

登记号

• PubChem SID: 164268931
• PubChem CID: 4966404

理论计算性质

• Acid pKa: 14.750964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4265635
• LogD (pH = 7.4): 3.4265633
• Log P: 3.4265635
• 摩尔折射率: 116.7896 cm^3
• 极化性: 45.04038 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 8
• 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