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

• ChemBase编号: 204651
• 分子式: C26H22FNO3
• 平均质量: 415.4561832
• 单一同位素质量: 415.15837179
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C26H22FNO3/c1-16-22-13-19-14-28(21-10-8-20(27)9-11-21)15-30-24(19)17(2)25(22)31-26(29)23(16)12-18-6-4-3-5-7-18/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: XPXINMPPCXMNRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260561
• PubChem CID: 1769272

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3262224
• LogD (pH = 7.4): 6.3262224
• Log P: 6.3262224
• 摩尔折射率: 118.4862 cm^3
• 极化性: 44.746906 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds