(8E)-9-ethyl-8-(hydroxyimino)-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride

• ChemBase编号: 182860
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N12C3=C(/C(=N/O)/C(C1c1c(CC2)cccc1)CC)C(=O)CCC3.Cl
• Canonical SMILES: CCC1/C(=N\O)/C2=C(N3C1c1ccccc1CC3)CCCC2=O.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c1-2-13-18(20-23)17-15(8-5-9-16(17)22)21-11-10-12-6-3-4-7-14(12)19(13)21;/h3-4,6-7,13,19,23H,2,5,8-11H2,1H3;1H/b20-18+
• InChIKey: BOPWGWDJOHYNLT-KPJFUTMLSA-N

名称和登记号

名称

• IUPAC标准名: (8E)-9-ethyl-8-(hydroxyimino)-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride
• IUPAC传统名: (8E)-9-ethyl-8-(hydroxyimino)-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride

登记号

• PubChem SID: 164238770
• PubChem CID: 52993277

理论计算性质

• Acid pKa: 10.950244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8681166
• LogD (pH = 7.4): 3.4955404
• Log P: 3.5140846
• 摩尔折射率: 91.4691 cm^3
• 极化性: 34.385246 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds