2-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 621105
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CC=C)CC(=O)NC(C)C
• Canonical SMILES: C=CCc1cc(ccc1O)c1nccn1CC(=O)NC(C)C
• InChI: InChI=1S/C17H21N3O2/c1-4-5-13-10-14(6-7-15(13)21)17-18-8-9-20(17)11-16(22)19-12(2)3/h4,6-10,12,21H,1,5,11H2,2-3H3,(H,19,22)
• InChIKey: NXSSQIUDDQLFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]imidazol-1-yl}-N-isopropylacetamide
• 别名: 2-[2-(3-allyl-4-hydroxyphenyl)-1H-imidazol-1-yl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 8.950702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9726148
• LogD (pH = 7.4): 2.5316658
• Log P: 2.5663273
• 摩尔折射率: 97.2502 cm^3
• 极化性: 33.704796 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: 1.9
• LOG S: -2.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6