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

• ChemBase编号: 204564
• 分子式: C24H17F2NO3
• 平均质量: 405.3934864
• 单一同位素质量: 405.11764985
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)F)F)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H17F2NO3/c1-14-23-16(12-27(13-29-23)17-7-8-20(25)21(26)10-17)9-19-18(11-22(28)30-24(14)19)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
• InChIKey: KUZKQHPRYPCFTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260474
• PubChem CID: 1769067

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.628805
• LogD (pH = 7.4): 5.628805
• Log P: 5.628805
• 摩尔折射率: 118.9202 cm^3
• 极化性: 40.743847 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