12-bromo-4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 192665
• 分子式: C16H8BrNO3
• 平均质量: 342.14362
• 单一同位素质量: 340.96875512
• SMILES: c12c(nc(oc1=O)c1ccccc1)c1c(o2)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)c1nc(oc(=O)c1o2)c1ccccc1
• InChI: InChI=1S/C16H8BrNO3/c17-10-6-7-12-11(8-10)13-14(20-12)16(19)21-15(18-13)9-4-2-1-3-5-9/h1-8H
• InChIKey: DGZRFIKZLWVRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-bromo-4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 12-bromo-4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

登记号

• PubChem SID: 164248575
• PubChem CID: 4367685

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.204653
• LogD (pH = 7.4): 4.204653
• Log P: 4.204653
• 摩尔折射率: 82.452 cm^3
• 极化性: 31.442776 Å^3
• 极化表面积: 51.8 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