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

• ChemBase编号: 207711
• 分子式: C21H20BrNO3
• 平均质量: 414.2924
• 单一同位素质量: 413.06265551
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1cc(Br)ccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)Br
• InChI: InChI=1S/C21H20BrNO3/c1-3-5-14-9-19(24)26-21-13(2)20-15(8-18(14)21)11-23(12-25-20)17-7-4-6-16(22)10-17/h4,6-10H,3,5,11-12H2,1-2H3
• InChIKey: ILISEOXBDMFBRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263621
• PubChem CID: 1780665

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8674874
• LogD (pH = 7.4): 5.8674874
• Log P: 5.8674874
• 摩尔折射率: 106.0415 cm^3
• 极化性: 40.073772 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