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

• ChemBase编号: 207325
• 分子式: C26H21Cl2NO3
• 平均质量: 466.35584
• 单一同位素质量: 465.0898489
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2c(cc(cc2)Cl)Cl)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C26H21Cl2NO3/c1-16-25-19(14-29(15-31-25)10-9-18-7-8-20(27)12-23(18)28)11-22-21(13-24(30)32-26(16)22)17-5-3-2-4-6-17/h2-8,11-13H,9-10,14-15H2,1H3
• InChIKey: NKLDDIKIIYTWJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263235
• PubChem CID: 1779391

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.5676847
• LogD (pH = 7.4): 6.6719985
• Log P: 6.673505
• 摩尔折射率: 136.9661 cm^3
• 极化性: 49.12904 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