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

• ChemBase编号: 207627
• 分子式: C20H16F3NO3
• 平均质量: 375.3411496
• 单一同位素质量: 375.10822804
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO3/c1-11-12(2)19(25)27-18-15(11)6-7-17-16(18)9-24(10-26-17)14-5-3-4-13(8-14)20(21,22)23/h3-8H,9-10H2,1-2H3
• InChIKey: JSSMGRYHQWQJFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263537
• PubChem CID: 1780411

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.969575
• LogD (pH = 7.4): 4.969575
• Log P: 4.969575
• 摩尔折射率: 94.5063 cm^3
• 极化性: 34.80545 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds