N-[(1E)-6-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene]hydroxylamine

• ChemBase编号: 124623
• 分子式: C14H16N2O
• 平均质量: 228.28964
• 单一同位素质量: 228.12626314
• SMILES: c12[nH]c3c(c1CCC/C/2=N\O)cc(cc3)CC
• Canonical SMILES: O/N=C/1\CCCc2c1[nH]c1c2cc(cc1)CC
• InChI: InChI=1S/C14H16N2O/c1-2-9-6-7-12-11(8-9)10-4-3-5-13(16-17)14(10)15-12/h6-8,15,17H,2-5H2,1H3/b16-13+
• InChIKey: LWWGCUIRSIHUDM-DTQAZKPQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1E)-6-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene]hydroxylamine
• IUPAC传统名: N-[(1E)-6-ethyl-2,3,4,9-tetrahydrocarbazol-1-ylidene]hydroxylamine
• 别名: (E)-6-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-one oxime

登记号

• PubChem SID: 162218976
• PubChem CID: 51052032

理论计算性质

• Acid pKa: 12.777518
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2658107
• LogD (pH = 7.4): 3.2673364
• Log P: 3.2673576
• 摩尔折射率: 68.7546 cm^3
• 极化性: 27.135294 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

InterBioScreen - BB_SC-9254

Isomers