5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]furan-2-carboxamide

• ChemBase编号: 698423
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCCCn1ccnc1C
• InChI: InChI=1S/C17H21N3O3/c1-13-18-10-12-20(13)11-4-9-19-16(21)15-6-5-14(23-15)7-8-17(2,3)22/h5-6,10,12,22H,4,9,11H2,1-3H3,(H,19,21)
• InChIKey: QDECMQKVZOGXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methylimidazol-1-yl)propyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.471023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4914722
• LogD (pH = 7.4): 0.27643314
• Log P: 0.52140725
• 摩尔折射率: 85.0529 cm^3
• 极化性: 32.488277 Å^3
• 极化表面积: 80.29 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.44
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7