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

• ChemBase编号: 206848
• 分子式: C27H24FNO4
• 平均质量: 445.4821632
• 单一同位素质量: 445.16893647
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2cc(F)ccc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)CCc1cccc(c1)F
• InChI: InChI=1S/C27H24FNO4/c1-17-26-20(15-29(16-32-26)11-10-18-4-3-5-21(28)12-18)13-24-23(14-25(30)33-27(17)24)19-6-8-22(31-2)9-7-19/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: CERGKJHDOFXFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262758
• PubChem CID: 1777382

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.266545
• LogD (pH = 7.4): 5.4475727
• Log P: 5.450446
• 摩尔折射率: 134.0361 cm^3
• 极化性: 47.569275 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 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