3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide

• ChemBase编号: 572313
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(ncc1)C)CCCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCCn1ccnc1C
• InChI: InChI=1S/C19H23N3O2/c1-15-20-11-13-22(15)12-5-10-21-18(23)17-7-4-6-16(14-17)8-9-19(2,3)24/h4,6-7,11,13-14,24H,5,10,12H2,1-3H3,(H,21,23)
• InChIKey: DBPYTBFHJIFJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.673947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52827984
• LogD (pH = 7.4): 1.2961855
• Log P: 1.5411595
• 摩尔折射率: 92.7845 cm^3
• 极化性: 35.574997 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7