{10-oxo-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-yl}oxidanesulfonic acid

• ChemBase编号: 177909
• 分子式: C13H9NO6S
• 平均质量: 307.27866
• 单一同位素质量: 307.01505801
• SMILES: C1(=O)Nc2c(Oc3c1cccc3OS(=O)(=O)O)cccc2
• Canonical SMILES: O=C1Nc2ccccc2Oc2c1cccc2OS(=O)(=O)O
• InChI: InChI=1S/C13H9NO6S/c15-13-8-4-3-7-11(20-21(16,17)18)12(8)19-10-6-2-1-5-9(10)14-13/h1-7H,(H,14,15)(H,16,17,18)
• InChIKey: BQDIANYAWKOFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {10-oxo-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-yl}oxidanesulfonic acid
• IUPAC传统名: {10-oxo-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-yl}oxidanesulfonic acid
• 别名: 4-(Sulfooxy)dibenz[b,f][1,4]oxazepin-11(10H)-one

登记号

• CAS号: 88373-19-7
• PubChem SID: 164233819
• PubChem CID: 71752256

理论计算性质

• Acid pKa: -2.4149723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56312364
• LogD (pH = 7.4): -0.5646438
• Log P: 1.8132933
• 摩尔折射率: 73.747 cm^3
• 极化性: 28.365524 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S689045

A metabolite of Dibenzoxazepine.

参考文献

• French, M.C. et al.: Xenobiotica, 13, 345 (1983)