9-(4-bromo-2-methylphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 206417
• 分子式: C20H18BrNO3
• 平均质量: 400.26582
• 单一同位素质量: 399.04700544
• SMILES: c12c3CN(c4c(cc(cc4)Br)C)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Brc1ccc(c(c1)C)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C20H18BrNO3/c1-11-8-14(21)4-6-17(11)22-9-16-18(24-10-22)7-5-15-12(2)13(3)20(23)25-19(15)16/h4-8H,9-10H2,1-3H3
• InChIKey: IYVCGLYLIXLWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-bromo-2-methylphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(4-bromo-2-methylphenyl)-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164262327
• PubChem CID: 1775474

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3739004
• LogD (pH = 7.4): 5.3739004
• Log P: 5.3739004
• 摩尔折射率: 101.1966 cm^3
• 极化性: 38.242046 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 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