(8E)-8-(hydroxyimino)-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-6-one

• ChemBase编号: 203269
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C12=C(N3C(C/C/1=N\O)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O/N=C/1\CC2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cccc1
• InChI: InChI=1S/C19H22N2O2/c1-19(2)10-16-18(17(22)11-19)14(20-23)9-15-13-6-4-3-5-12(13)7-8-21(15)16/h3-6,15,23H,7-11H2,1-2H3/b20-14+
• InChIKey: FLBWMUIIUICDFG-XSFVSMFZSA-N

名称和登记号

名称

• IUPAC标准名: (8E)-8-(hydroxyimino)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-6-one
• IUPAC传统名: (8E)-8-(hydroxyimino)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-6-one

登记号

• PubChem SID: 164259179
• PubChem CID: 9664739

理论计算性质

• Acid pKa: 11.001317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.557858
• LogD (pH = 7.4): 3.099468
• Log P: 3.113596
• 摩尔折射率: 91.3173 cm^3
• 极化性: 34.385284 Å^3
• 极化表面积: 52.9 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

• 分类: Rare Derivatives of Natural Compounds