3-(4-bromo-2-fluorophenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 206257
• 分子式: C24H17BrFNO3
• 平均质量: 466.2990832
• 单一同位素质量: 465.03758363
• SMILES: c12c(c(c3c(c2)CN(c2c(cc(cc2)Br)F)CO3)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)F)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C24H17BrFNO3/c1-14-23-16(12-27(13-29-23)21-8-7-17(25)10-20(21)26)9-19-18(11-22(28)30-24(14)19)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
• InChIKey: HSMRCHQHTYIHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromo-2-fluorophenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(4-bromo-2-fluorophenyl)-10-methyl-6-phenyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164262167
• PubChem CID: 1807263

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2548556
• LogD (pH = 7.4): 6.2548556
• Log P: 6.2548556
• 摩尔折射率: 126.3266 cm^3
• 极化性: 43.83351 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds