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

• ChemBase编号: 205288
• 分子式: C18H13BrFNO3
• 平均质量: 390.2031232
• 单一同位素质量: 389.0062835
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C18H13BrFNO3/c1-10-6-17(22)24-18-12(10)3-5-16-13(18)8-21(9-23-16)15-4-2-11(19)7-14(15)20/h2-7H,8-9H2,1H3
• InChIKey: IKQYFWZWZJJWDO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261198
• PubChem CID: 1772576

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6076307
• LogD (pH = 7.4): 4.6076307
• Log P: 4.6076307
• 摩尔折射率: 92.0147 cm^3
• 极化性: 34.43727 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds