N-(4-bromophenyl)-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetamide

• ChemBase编号: 192435
• 分子式: C18H14BrNO4
• 平均质量: 388.21206
• 单一同位素质量: 387.01061993
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)OCC(=O)Nc1ccc(Br)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)COc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C18H14BrNO4/c1-11-8-18(22)24-16-7-6-14(9-15(11)16)23-10-17(21)20-13-4-2-12(19)3-5-13/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: OYQKFGRUPOSBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-bromophenyl)-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetamide
• IUPAC传统名: N-(4-bromophenyl)-2-[(4-methyl-2-oxochromen-6-yl)oxy]acetamide

登记号

• PubChem SID: 164248345
• PubChem CID: 1331277

理论计算性质

• Acid pKa: 12.559349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6061208
• LogD (pH = 7.4): 3.6061177
• Log P: 3.6061208
• 摩尔折射率: 94.2785 cm^3
• 极化性: 35.496952 Å^3
• 极化表面积: 64.63 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