(14Z)-14-(hydroxyimino)-8-oxa-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-13-one

• ChemBase编号: 185512
• 分子式: C14H8N2O3
• 平均质量: 252.22492
• 单一同位素质量: 252.05349213
• SMILES: C\1(=N\O)/c2c(NC1=O)cc1c(c2)c2c(o1)cccc2
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cc1c(c2)oc2c1cccc2
• InChI: InChI=1S/C14H8N2O3/c17-14-13(16-18)9-5-8-7-3-1-2-4-11(7)19-12(8)6-10(9)15-14/h1-6,18H,(H,15,16,17)
• InChIKey: RXRWHZUDKAXLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (14Z)-14-(hydroxyimino)-8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,15-hexaen-13-one
• IUPAC传统名: (14Z)-14-(hydroxyimino)-8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,15-hexaen-13-one

登记号

• PubChem SID: 164241422
• PubChem CID: 5420913

理论计算性质

• Acid pKa: 6.067595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0354943
• LogD (pH = 7.4): 0.8245413
• Log P: 2.1390247
• 摩尔折射率: 69.4655 cm^3
• 极化性: 27.776962 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Syn-anti isomers, Tautomers
• 分类: Derivatives & analogs of Natural Compounds