3-benzyl-9-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 205643
• 分子式: C27H24ClNO5
• 平均质量: 477.93616
• 单一同位素质量: 477.13430055
• SMILES: c12c3CN(c4cc(c(cc4OC)OC)Cl)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1)Cl
• InChI: InChI=1S/C27H24ClNO5/c1-16-18-9-10-23-20(26(18)34-27(30)19(16)11-17-7-5-4-6-8-17)14-29(15-33-23)22-12-21(28)24(31-2)13-25(22)32-3/h4-10,12-13H,11,14-15H2,1-3H3
• InChIKey: WTGXEHVYAHKBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-9-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 3-benzyl-9-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164261553
• PubChem CID: 1774428

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.9588013
• LogD (pH = 7.4): 5.9588013
• Log P: 5.9588013
• 摩尔折射率: 130.9598 cm^3
• 极化性: 50.25477 Å^3
• 极化表面积: 57.23 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