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

• ChemBase编号: 204042
• 分子式: C24H18BrNO3
• 平均质量: 448.30862
• 单一同位素质量: 447.04700544
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(Br)ccc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Brc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C24H18BrNO3/c1-15-23-17(13-26(14-28-23)19-9-5-8-18(25)11-19)10-21-20(12-22(27)29-24(15)21)16-6-3-2-4-7-16/h2-12H,13-14H2,1H3
• InChIKey: XTMQVHZQAWVTSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259952
• PubChem CID: 1767606

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.112154
• LogD (pH = 7.4): 6.112154
• Log P: 6.112154
• 摩尔折射率: 126.1102 cm^3
• 极化性: 44.101288 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