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

• ChemBase编号: 206763
• 分子式: C23H24BrNO3
• 平均质量: 442.34556
• 单一同位素质量: 441.09395563
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(c1c(cc(cc1)Br)C)C2
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1C)Br
• InChI: InChI=1S/C23H24BrNO3/c1-4-5-6-16-11-21(26)28-23-15(3)22-17(10-19(16)23)12-25(13-27-22)20-8-7-18(24)9-14(20)2/h7-11H,4-6,12-13H2,1-3H3
• InChIKey: YKIOGWMNYPKBQC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262673
• PubChem CID: 1777134

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.825477
• LogD (pH = 7.4): 6.825477
• Log P: 6.825477
• 摩尔折射率: 115.6837 cm^3
• 极化性: 43.662296 Å^3
• 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds