2-{2-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}-N,N-dimethylacetamide

• ChemBase编号: 513818
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(c(ncc1)c1cc(O)ccc1)c1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: Oc1cccc(c1)c1nccn1c1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C19H19N3O2/c1-21(2)18(24)13-14-6-3-4-9-17(14)22-11-10-20-19(22)15-7-5-8-16(23)12-15/h3-12,23H,13H2,1-2H3
• InChIKey: RQJNKDYMEYXFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{2-[2-(3-hydroxyphenyl)imidazol-1-yl]phenyl}-N,N-dimethylacetamide
• 别名: 2-{2-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.513836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3372438
• LogD (pH = 7.4): 2.7230003
• Log P: 2.735773
• 摩尔折射率: 114.0121 cm^3
• 极化性: 36.874187 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.37
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4