4-hydroxy-5,5-dimethyl-4-phenyl-2-(pyridin-3-yl)-4,5-dihydro-1H-imidazol-3-ium-3-olate

• ChemBase编号: 183273
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: [N+]1(=C(NC(C1(c1ccccc1)O)(C)C)c1cnccc1)[O-]
• Canonical SMILES: [O-][N+]1=C(NC(C1(O)c1ccccc1)(C)C)c1cccnc1
• InChI: InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3
• InChIKey: RKGJTVCSPDBIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-5,5-dimethyl-4-phenyl-2-(pyridin-3-yl)-4,5-dihydro-1H-imidazol-3-ium-3-olate
• IUPAC传统名: 5-hydroxy-4,4-dimethyl-5-phenyl-2-(pyridin-3-yl)-3H-imidazol-1-ium-1-olate

登记号

• PubChem SID: 164239183
• PubChem CID: 2842304

理论计算性质

• Acid pKa: 10.485416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9792904
• LogD (pH = 7.4): 1.980376
• Log P: 1.9807506
• 摩尔折射率: 81.1252 cm^3
• 极化性: 30.520554 Å^3
• 极化表面积: 73.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds