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

• ChemBase编号: 207658
• 分子式: C27H24ClNO3
• 平均质量: 445.93736
• 单一同位素质量: 445.14447131
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C27H24ClNO3/c1-17-23-13-21-15-29(14-20-9-6-10-22(28)11-20)16-31-25(21)18(2)26(23)32-27(30)24(17)12-19-7-4-3-5-8-19/h3-11,13H,12,14-16H2,1-2H3
• InChIKey: XLONEKKEKOUECQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263568
• PubChem CID: 1780498

理论计算性质

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.600298
• LogD (pH = 7.4): 6.620652
• Log P: 6.620918
• 摩尔折射率: 127.1887 cm^3
• 极化性: 49.18846 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds