(3S)-N'-[(1E)-(4-methoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide

• ChemBase编号: 196214
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c([nH]c3c1cccc3)CN[C@@H](C2)C(=O)N/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/NC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N4O2/c1-26-14-8-6-13(7-9-14)11-22-24-20(25)18-10-16-15-4-2-3-5-17(15)23-19(16)12-21-18/h2-9,11,18,21,23H,10,12H2,1H3,(H,24,25)/b22-11+/t18-/m0/s1
• InChIKey: QPDUKYZTRRPUKI-QPHXDFOYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N'-[(1E)-(4-methoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide
• IUPAC传统名: (3S)-N'-[(1E)-(4-methoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide

登记号

• PubChem SID: 164252124
• PubChem CID: 9692043

理论计算性质

• Acid pKa: 11.666899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.60806745
• LogD (pH = 7.4): 2.1743023
• Log P: 2.4548206
• 摩尔折射率: 100.794 cm^3
• 极化性: 39.579056 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 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