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

• ChemBase编号: 204432
• 分子式: C25H20BrNO3
• 平均质量: 462.3352
• 单一同位素质量: 461.06265551
• SMILES: c12c(c(c3c(c2)CN(c2c(cc(cc2)Br)C)CO3)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C25H20BrNO3/c1-15-10-19(26)8-9-22(15)27-13-18-11-21-20(17-6-4-3-5-7-17)12-23(28)30-25(21)16(2)24(18)29-14-27/h3-12H,13-14H2,1-2H3
• InChIKey: JAKIYLZEOMKNQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260342
• PubChem CID: 1768743

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.6255755
• LogD (pH = 7.4): 6.6255755
• Log P: 6.6255755
• 摩尔折射率: 131.1514 cm^3
• 极化性: 45.86053 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