3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase编号: 198753
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)N(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C20H19NO5/c1-12-18(13-5-7-14(24-4)8-6-13)19(22)16-10-9-15(11-17(16)25-12)26-20(23)21(2)3/h5-11H,1-4H3
• InChIKey: XLNIRBOUSMNUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC传统名: 3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164254663
• PubChem CID: 1753414

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1030374
• LogD (pH = 7.4): 3.1030374
• Log P: 3.1030374
• 摩尔折射率: 97.625 cm^3
• 极化性: 37.038895 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 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