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

• ChemBase编号: 185363
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: C12=C(Nc3c(NC1c1ccccc1)cccc3)CNC2=O
• Canonical SMILES: O=C1NCC2=C1C(Nc1c(N2)cccc1)c1ccccc1
• InChI: InChI=1S/C17H15N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-9,16,19-20H,10H2,(H,18,21)
• InChIKey: JMIDETFMZFEBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-phenyl-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-phenyl-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: 164241273
• PubChem CID: 2848107

理论计算性质

• Log P: 1.2279514
• 摩尔折射率: 85.4271 cm^3
• 极化性: 30.91604 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
• Acid pKa: 14.154363
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2274951
• LogD (pH = 7.4): 1.2279456

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds