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

• ChemBase编号: 206715
• 分子式: C27H24BrNO3
• 平均质量: 490.38836
• 单一同位素质量: 489.09395563
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(c2c(cc(cc2)Br)C)C1
• Canonical SMILES: Brc1ccc(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C27H24BrNO3/c1-16-11-21(28)9-10-24(16)29-14-20-13-22-17(2)23(12-19-7-5-4-6-8-19)27(30)32-26(22)18(3)25(20)31-15-29/h4-11,13H,12,14-15H2,1-3H3
• InChIKey: ZRBOALVHGNWXAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262625
• PubChem CID: 1776966

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.4656944
• LogD (pH = 7.4): 7.4656944
• Log P: 7.4656944
• 摩尔折射率: 130.9338 cm^3
• 极化性: 49.53873 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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