8-(4-bromophenyl)-2,5,9-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),10,12-tetraen-6-one

• ChemBase编号: 185575
• 分子式: C17H14BrN3O
• 平均质量: 356.21656
• 单一同位素质量: 355.03202408
• SMILES: C12=C(Nc3c(NC1c1ccc(cc1)Br)cccc3)CNC2=O
• Canonical SMILES: Brc1ccc(cc1)C1Nc2ccccc2NC2=C1C(=O)NC2
• InChI: InChI=1S/C17H14BrN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-8,16,20-21H,9H2,(H,19,22)
• InChIKey: XTCBCPULZXYFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-bromophenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one
• IUPAC传统名: 8-(4-bromophenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one

登记号

• PubChem SID: 164241485
• PubChem CID: 2831718

理论计算性质

• Acid pKa: 13.303353
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9962478
• LogD (pH = 7.4): 1.9966978
• Log P: 1.996704
• 摩尔折射率: 93.0499 cm^3
• 极化性: 33.645752 Å^3
• 极化表面积: 53.16 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