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

• ChemBase编号: 217684
• 分子式: C20H19NO7
• 平均质量: 385.36736
• 单一同位素质量: 385.11615195
• SMILES: c1(=O)c2c(occ1c1cc(c(cc1)OC)OC)cc(cc2O)OC(=O)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)c(O)cc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C20H19NO7/c1-21(2)20(24)28-12-8-14(22)18-17(9-12)27-10-13(19(18)23)11-5-6-15(25-3)16(7-11)26-4/h5-10,22H,1-4H3
• InChIKey: YSTPEOYYIFNEEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273594
• PubChem CID: 16407682

理论计算性质

• Acid pKa: 8.065435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0885582
• LogD (pH = 7.4): 3.0055544
• Log P: 3.089728
• 摩尔折射率: 100.25 cm^3
• 极化性: 38.381546 Å^3
• 极化表面积: 94.53 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

• 分类: Derivatives & analogs of Natural Compounds