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

• ChemBase编号: 206322
• 分子式: C22H22FNO3
• 平均质量: 367.4133832
• 单一同位素质量: 367.15837179
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)CCc1cc(F)ccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1cccc(c1)F
• InChI: InChI=1S/C22H22FNO3/c1-3-16-11-20(25)27-22-14(2)21-17(10-19(16)22)12-24(13-26-21)8-7-15-5-4-6-18(23)9-15/h4-6,9-11H,3,7-8,12-13H2,1-2H3
• InChIKey: VLWQKDBKKXZEQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262232
• PubChem CID: 1807444

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.73372
• LogD (pH = 7.4): 4.9159846
• Log P: 4.918882
• 摩尔折射率: 102.9032 cm^3
• 极化性: 39.152225 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 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