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

• ChemBase编号: 207577
• 分子式: C21H20BrNO3
• 平均质量: 414.2924
• 单一同位素质量: 413.06265551
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(c2c(cc(cc2)Br)C)C1
• Canonical SMILES: Brc1ccc(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H20BrNO3/c1-11-7-16(22)5-6-18(11)23-9-15-8-17-12(2)13(3)21(24)26-20(17)14(4)19(15)25-10-23/h5-8H,9-10H2,1-4H3
• InChIKey: PBLVUMNMPKTJHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263487
• PubChem CID: 1780144

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.887322
• LogD (pH = 7.4): 5.887322
• Log P: 5.887322
• 摩尔折射率: 106.2378 cm^3
• 极化性: 39.999763 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