(2S)-2-hydroxy-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-phenylacetamide

• ChemBase编号: 473446
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)[C@H](c2ccccc2)O)cccc1
• Canonical SMILES: O[C@@H](c1ccccc1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H19N3O2/c1-14-20-11-12-22(14)17-10-6-5-9-16(17)13-21-19(24)18(23)15-7-3-2-4-8-15/h2-12,18,23H,13H2,1H3,(H,21,24)/t18-/m0/s1
• InChIKey: PRMQHBZWBDRXBP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-phenylacetamide
• IUPAC传统名: (2S)-2-hydroxy-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-phenylacetamide
• 别名: (2S)-2-hydroxy-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.445835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9716603
• LogD (pH = 7.4): 1.7896708
• Log P: 1.9232714
• 摩尔折射率: 102.4244 cm^3
• 极化性: 36.120815 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5