N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 211781
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C24H27NO6/c1-14-17-7-9-19(28-3)15(2)23(17)31-24(27)18(14)13-22(26)25-11-10-16-6-8-20(29-4)21(12-16)30-5/h6-9,12H,10-11,13H2,1-5H3,(H,25,26)
• InChIKey: AVKSQWXQYBDQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164267691
• PubChem CID: 4839112

理论计算性质

• Acid pKa: 14.676229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.072907
• LogD (pH = 7.4): 3.072907
• Log P: 3.072907
• 摩尔折射率: 116.9714 cm^3
• 极化性: 45.040733 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