1-[(1E)-1-[(2-hydroxyethyl)imino]-2,3,4,9-tetrahydro-1H-carbazol-6-yl]ethan-1-one

• ChemBase编号: 185323
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c12[nH]c3c(c1CCC/C/2=N\CCO)cc(C(=O)C)cc3
• Canonical SMILES: OCC/N=C/1\CCCc2c1[nH]c1c2cc(cc1)C(=O)C
• InChI: InChI=1S/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3/b17-15+
• InChIKey: SJTJDHQDMQISHL-BMRADRMJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1E)-1-[(2-hydroxyethyl)imino]-2,3,4,9-tetrahydro-1H-carbazol-6-yl]ethan-1-one
• IUPAC传统名: 1-[(8E)-8-[(2-hydroxyethyl)imino]-5,6,7,9-tetrahydrocarbazol-3-yl]ethanone

登记号

• PubChem SID: 164241233
• PubChem CID: 5376005

理论计算性质

• Acid pKa: 14.585697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0078049
• LogD (pH = 7.4): 1.3957025
• Log P: 1.4037709
• 摩尔折射率: 78.9396 cm^3
• 极化性: 30.85512 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds