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

• ChemBase编号: 205232
• 分子式: C27H24ClNO4
• 平均质量: 461.93676
• 单一同位素质量: 461.13938593
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2ccc(Cl)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C27H24ClNO4/c1-17-26-20(15-29(16-32-26)12-11-18-3-7-21(28)8-4-18)13-24-23(14-25(30)33-27(17)24)19-5-9-22(31-2)10-6-19/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: PFRZNLYBZOSCEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261142
• PubChem CID: 1772373

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.563589
• LogD (pH = 7.4): 5.9051156
• Log P: 5.911789
• 摩尔折射率: 138.6245 cm^3
• 极化性: 49.775017 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