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

• ChemBase编号: 206399
• 分子式: C26H21Cl2NO4
• 平均质量: 482.35524
• 单一同位素质量: 481.08476352
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc(c(cc2)Cl)Cl)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C26H21Cl2NO4/c1-15-25-18(13-29(14-32-25)12-16-3-8-22(27)23(28)9-16)10-21-20(11-24(30)33-26(15)21)17-4-6-19(31-2)7-5-17/h3-11H,12-14H2,1-2H3
• InChIKey: CGMKAKHLKQDNHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262309
• PubChem CID: 1775425

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.2222266
• LogD (pH = 7.4): 6.22711
• Log P: 6.2271724
• 摩尔折射率: 138.6743 cm^3
• 极化性: 49.920788 Å^3
• 极化表面积: 48.0 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