3-{2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-N-methylbenzamide

• ChemBase编号: 592734
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1(c(ncc1)c1ccc(C#CCCO)cc1)c1cc(C(=O)NC)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1nccn1c1cccc(c1)C(=O)NC
• InChI: InChI=1S/C21H19N3O2/c1-22-21(26)18-6-4-7-19(15-18)24-13-12-23-20(24)17-10-8-16(9-11-17)5-2-3-14-25/h4,6-13,15,25H,3,14H2,1H3,(H,22,26)
• InChIKey: WECNBMIFQJPQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-N-methylbenzamide
• IUPAC传统名: 3-{2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]imidazol-1-yl}-N-methylbenzamide
• 别名: 3-{2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.039682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3880146
• LogD (pH = 7.4): 2.8192623
• Log P: 2.8306522
• 摩尔折射率: 120.2859 cm^3
• 极化性: 39.243885 Å^3
• 极化表面积: 67.15 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: 3.34
• LOG S: -4.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6