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

• ChemBase编号: 206059
• 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)CC)cc2c(c1C)OCN(c1c(cc(cc1)Br)C)C2
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1C)Br
• InChI: InChI=1S/C21H20BrNO3/c1-4-14-9-19(24)26-21-13(3)20-15(8-17(14)21)10-23(11-25-20)18-6-5-16(22)7-12(18)2/h5-9H,4,10-11H2,1-3H3
• InChIKey: NDFUOKGTZZWJGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261969
• PubChem CID: 1806628

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.93634
• LogD (pH = 7.4): 5.93634
• Log P: 5.93634
• 摩尔折射率: 106.4817 cm^3
• 极化性: 39.999878 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