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

• ChemBase编号: 206283
• 分子式: C21H18F3NO3
• 平均质量: 389.3677296
• 单一同位素质量: 389.1238781
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1C)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H18F3NO3/c1-11-12(2)20(26)28-19-13(3)18-14(7-17(11)19)9-25(10-27-18)16-6-4-5-15(8-16)21(22,23)24/h4-8H,9-10H2,1-3H3
• InChIKey: RCRFUWSRGBEISC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262193
• PubChem CID: 1807332

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4829965
• LogD (pH = 7.4): 5.4829965
• Log P: 5.4829965
• 摩尔折射率: 99.5475 cm^3
• 极化性: 36.557137 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