13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraene

• ChemBase编号: 13593
• 分子式: C11H11ClN2O
• 平均质量: 222.67084
• 单一同位素质量: 222.05599066
• SMILES: c1ccc2c(c1)nc1n2CC(COC1)Cl
• Canonical SMILES: ClC1COCc2n(C1)c1ccccc1n2
• InChI: InChI=1S/C11H11ClN2O/c12-8-5-14-10-4-2-1-3-9(10)13-11(14)7-15-6-8/h1-4,8H,5-7H2
• InChIKey: HCOJFMIBZNCVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraene; 13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraene
• IUPAC传统名: 13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraene; 13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraene
• 别名: 6-Chloro-6,7-dihydro-5H,9H-8-oxa-4b,10-diaza-benzo[a]azulene; 4-chloro-1,3,4,5-tetrahydrobenzo[4,5]imidazo[2,1-c][1,4]oxazepine

登记号

• MDL号: MFCD03672928
• PubChem SID: 160976900
• PubChem CID: 3154452

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.93638
• LogD (pH = 7.4): 1.9842072
• Log P: 1.9848552
• 摩尔折射率: 57.8038 cm^3
• 极化性: 23.704113 Å^3
• 极化表面积: 27.05 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