3-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase编号: 218864
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: c1(=O)c2c(occ1c1cc(c(cc1)OC)OC)cc(cc2OC)OC(=O)N(C)C
• Canonical SMILES: COc1cc(OC(=O)N(C)C)cc2c1c(=O)c(co2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H21NO7/c1-22(2)21(24)29-13-9-17(27-5)19-18(10-13)28-11-14(20(19)23)12-6-7-15(25-3)16(8-12)26-4/h6-11H,1-5H3
• InChIKey: OWXYPGJFJBWKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164274774
• PubChem CID: 16408808

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.585622
• LogD (pH = 7.4): 2.585622
• Log P: 2.585622
• 摩尔折射率: 104.7323 cm^3
• 极化性: 40.28254 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6
• 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