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

• ChemBase编号: 204204
• 分子式: C20H18BrNO3
• 平均质量: 400.26582
• 单一同位素质量: 399.04700544
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc(Br)ccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)Br
• InChI: InChI=1S/C20H18BrNO3/c1-3-13-8-18(23)25-20-12(2)19-14(7-17(13)20)10-22(11-24-19)16-6-4-5-15(21)9-16/h4-9H,3,10-11H2,1-2H3
• InChIKey: VWRKVPDQWQOASD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260114
• PubChem CID: 1768113

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.422919
• LogD (pH = 7.4): 5.422919
• Log P: 5.422919
• 摩尔折射率: 101.4405 cm^3
• 极化性: 38.244125 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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