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

• ChemBase编号: 206921
• 分子式: C21H20FNO3
• 平均质量: 353.3868032
• 单一同位素质量: 353.14272173
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FNO3/c1-3-15-9-19(24)26-21-13(2)20-16(8-18(15)21)11-23(12-25-20)10-14-4-6-17(22)7-5-14/h4-9H,3,10-12H2,1-2H3
• InChIKey: BLCAIKWEJDMFEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262831
• PubChem CID: 1777579

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6029305
• LogD (pH = 7.4): 4.6298666
• Log P: 4.630221
• 摩尔折射率: 98.1482 cm^3
• 极化性: 37.386307 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds