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

• ChemBase编号: 204000
• 分子式: C26H22FNO3
• 平均质量: 415.4561832
• 单一同位素质量: 415.15837179
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2ccc(F)cc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C26H22FNO3/c1-17-25-20(15-28(16-30-25)12-11-18-7-9-21(27)10-8-18)13-23-22(14-24(29)31-26(17)23)19-5-3-2-4-6-19/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: BLKQRMKVRNXNAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259910
• PubChem CID: 1767478

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3065977
• LogD (pH = 7.4): 5.60267
• Log P: 5.608117
• 摩尔折射率: 127.5729 cm^3
• 极化性: 45.04886 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds