2-methyl-4-(4-{1-[2-(oxolan-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol

• ChemBase编号: 386307
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(n(ccn1)CCC1COCC1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)c1nccn1CCC1COCC1)(O)C
• InChI: InChI=1S/C20H24N2O2/c1-20(2,23)10-7-16-3-5-18(6-4-16)19-21-11-13-22(19)12-8-17-9-14-24-15-17/h3-6,11,13,17,23H,8-9,12,14-15H2,1-2H3
• InChIKey: YXUQOXIUTRTYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{1-[2-(oxolan-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{1-[2-(oxolan-3-yl)ethyl]imidazol-2-yl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{1-[2-(tetrahydrofuran-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3159053
• LogD (pH = 7.4): 2.9056776
• Log P: 2.928655
• 摩尔折射率: 103.8094 cm^3
• 极化性: 37.0628 Å^3
• 极化表面积: 47.28 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: 1
• Log P: 2.54
• LOG S: -3.73
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6