9-(4-bromo-2-fluorophenyl)-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 207147
• 分子式: C23H15BrFNO3
• 平均质量: 452.2725032
• 单一同位素质量: 451.02193357
• SMILES: c12c3CN(c4c(cc(cc4)Br)F)COc3ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)F)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C23H15BrFNO3/c24-15-6-8-20(19(25)10-15)26-12-18-21(28-13-26)9-7-16-17(11-22(27)29-23(16)18)14-4-2-1-3-5-14/h1-11H,12-13H2
• InChIKey: JGRNDUVQVJDNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-bromo-2-fluorophenyl)-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(4-bromo-2-fluorophenyl)-4-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164263057
• PubChem CID: 1778185

理论计算性质

• 摩尔折射率: 121.2854 cm^3
• 极化性: 42.07785 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7414346
• LogD (pH = 7.4): 5.7414346
• Log P: 5.7414346

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds