(3S)-N'-[(1E)-(2,5-dimethoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide

• ChemBase编号: 195872
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c([nH]c3c1cccc3)CN[C@@H](C2)C(=O)N/N=C/c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1/C=N/NC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2)OC
• InChI: InChI=1S/C21H22N4O3/c1-27-14-7-8-20(28-2)13(9-14)11-23-25-21(26)18-10-16-15-5-3-4-6-17(15)24-19(16)12-22-18/h3-9,11,18,22,24H,10,12H2,1-2H3,(H,25,26)/b23-11+/t18-/m0/s1
• InChIKey: WXOCOZHDOGJYFA-RIDKEVFESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N'-[(1E)-(2,5-dimethoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide
• IUPAC传统名: (3S)-N'-[(1E)-(2,5-dimethoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide

登记号

• PubChem SID: 164251782
• PubChem CID: 9692032

理论计算性质

• Acid pKa: 11.656702
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.45041195
• LogD (pH = 7.4): 2.0166314
• Log P: 2.2971494
• 摩尔折射率: 107.2572 cm^3
• 极化性: 42.086338 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 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