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

• ChemBase编号: 205015
• 分子式: C27H23Cl2NO4
• 平均质量: 496.38182
• 单一同位素质量: 495.10041358
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2c(cc(cc2)Cl)Cl)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C27H23Cl2NO4/c1-16-26-19(14-30(15-33-26)10-9-18-3-6-20(28)12-24(18)29)11-23-22(13-25(31)34-27(16)23)17-4-7-21(32-2)8-5-17/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: WFDDAFSYHHKQBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260925
• PubChem CID: 1771643

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.408
• LogD (pH = 7.4): 6.514295
• Log P: 6.5158334
• 摩尔折射率: 143.4293 cm^3
• 极化性: 51.655067 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