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

• ChemBase编号: 206185
• 分子式: C20H17F2NO3
• 平均质量: 357.3506864
• 单一同位素质量: 357.11764985
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C20H17F2NO3/c1-10-11(2)20(24)26-19-12(3)18-13(6-15(10)19)8-23(9-25-18)14-4-5-16(21)17(22)7-14/h4-7H,8-9H2,1-3H3
• InChIKey: CTEJPVOYAGEVER-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262095
• PubChem CID: 1807045

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8905516
• LogD (pH = 7.4): 4.8905516
• Log P: 4.8905516
• 摩尔折射率: 94.0066 cm^3
• 极化性: 34.885387 Å^3
• 极化表面积: 38.77 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds