3-(4-bromophenyl)-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase编号: 193793
• 分子式: C18H14BrNO4
• 平均质量: 388.21206
• 单一同位素质量: 387.01061993
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(C)C)cc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C18H14BrNO4/c1-20(2)18(22)24-13-7-8-14-16(9-13)23-10-15(17(14)21)11-3-5-12(19)6-4-11/h3-10H,1-2H3
• InChIKey: NJFUQBLYQYCIQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249703
• PubChem CID: 1034251

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8273885
• LogD (pH = 7.4): 3.8273885
• Log P: 3.8273885
• 摩尔折射率: 92.9655 cm^3
• 极化性: 35.479393 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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