(2R)-2-{5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propanamide

• ChemBase编号: 568255
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#CC(O)(C)C)cc1)[C@@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@H](n1cnc(c1c1ccc(cc1)C#CC(O)(C)C)c1ccccc1)C
• InChI: InChI=1S/C23H23N3O2/c1-16(22(24)27)26-15-25-20(18-7-5-4-6-8-18)21(26)19-11-9-17(10-12-19)13-14-23(2,3)28/h4-12,15-16,28H,1-3H3,(H2,24,27)/t16-/m1/s1
• InChIKey: LCWSKOHLOMCMFY-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propanamide
• IUPAC传统名: (2R)-2-{5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-4-phenylimidazol-1-yl}propanamide
• 别名: (2R)-2-{5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.711125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1024728
• LogD (pH = 7.4): 3.3183804
• Log P: 3.3222048
• 摩尔折射率: 107.5929 cm^3
• 极化性: 44.554848 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.68
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6