N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 414856
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1cn(c(c1C)C)CCNC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCCn1cnc(c1C)C
• InChI: InChI=1S/C17H21N3O3/c1-12-13(2)20(11-19-12)10-9-18-16(21)15-6-5-14(23-15)7-8-17(3,4)22/h5-6,11,22H,9-10H2,1-4H3,(H,18,21)
• InChIKey: CITBSEDZMZHOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.466105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29330558
• LogD (pH = 7.4): 0.5040494
• Log P: 0.66931427
• 摩尔折射率: 85.488 cm^3
• 极化性: 32.41385 Å^3
• 极化表面积: 80.29 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.97
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6