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

• ChemBase编号: 204908
• 分子式: C25H19ClFNO3
• 平均质量: 435.8746632
• 单一同位素质量: 435.10374937
• SMILES: c12c(c(c3c(c2)CN(Cc2c(Cl)cccc2F)CO3)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c1c(c2)CN(CO1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C25H19ClFNO3/c1-15-24-17(12-28(14-30-24)13-20-21(26)8-5-9-22(20)27)10-19-18(11-23(29)31-25(15)19)16-6-3-2-4-7-16/h2-11H,12-14H2,1H3
• InChIKey: CFEZJHVZRGFEFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260818
• PubChem CID: 1771317

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.919604
• LogD (pH = 7.4): 5.9234514
• Log P: 5.923501
• 摩尔折射率: 127.6227 cm^3
• 极化性: 45.164864 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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