3-azido-5-chloro-1,3,6-triphenyl-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase编号: 83771
• 分子式: C23H15ClN4O2
• 平均质量: 414.8438
• 单一同位素质量: 414.08835342
• SMILES: N1(c2ccccc2)C(=O)C(c2ccccc2)(C(=O)C(=C1c1ccccc1)Cl)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NC1(c2ccccc2)C(=O)N(c2ccccc2)C(=C(C1=O)Cl)c1ccccc1
• InChI: InChI=1S/C23H15ClN4O2/c24-19-20(16-10-4-1-5-11-16)28(18-14-8-3-9-15-18)22(30)23(21(19)29,26-27-25)17-12-6-2-7-13-17/h1-15H
• InChIKey: LJCSWOKTCLISLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-azido-5-chloro-1,3,6-triphenyl-1,2,3,4-tetrahydropyridine-2,4-dione
• IUPAC传统名: 3-azido-5-chloro-1,3,6-triphenylpyridine-2,4-dione
• 别名: 3-azido-5-chloro-1,3,6-triphenyl-1,2,3,4-tetrahydropyridine-2,4-dione

登记号

• MDL号: MFCD00179962
• PubChem SID: 162070888
• PubChem CID: 374158

理论计算性质

• Acid pKa: 4.539745
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.084256
• LogD (pH = 7.4): 5.0717425
• Log P: 5.1856084
• 摩尔折射率: 114.9786 cm^3
• 极化性: 43.177853 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false