N-(2-{5-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}ethyl)acetamide

• ChemBase编号: 594820
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1c(c(n(c1)CCNC(=O)C)c1ccc(C#CCCO)cc1)c1ccccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1n(CCNC(=O)C)cnc1c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-18(28)24-14-15-26-17-25-22(20-8-3-2-4-9-20)23(26)21-12-10-19(11-13-21)7-5-6-16-27/h2-4,8-13,17,27H,6,14-16H2,1H3,(H,24,28)
• InChIKey: NXYCUPQALXQCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{5-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-4-phenylimidazol-1-yl}ethyl)acetamide
• 别名: N-(2-{5-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.372545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4439428
• LogD (pH = 7.4): 2.6911535
• Log P: 2.6957722
• 摩尔折射率: 108.2838 cm^3
• 极化性: 44.55559 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8