10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase编号: 34739
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: C1(=Nc2c(Oc3c1cccc3)cccc2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)C1=Nc2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C17H17N3O/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
• InChIKey: KVGUXITYUGRGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene; 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC传统名: 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene; 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• 别名: 11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine; 11-Piperazin-1-yldibenzo[b,f][1,4]oxazepine

登记号

• MDL号: MFCD07636844
• PubChem SID: 160998046
• PubChem CID: 7061874

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5077092
• LogD (pH = 7.4): 1.0381559
• Log P: 2.4735098
• 摩尔折射率: 85.0116 cm^3
• 极化性: 31.771914 Å^3
• 极化表面积: 36.86 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false