N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-2-yl)furan-2-carboxamide

• ChemBase编号: 647719
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: c1(C(=O)N(C(CCC)C)CC)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCCC(N(C(=O)c1ccc(o1)C#CC(O)(C)C)CC)C
• InChI: InChI=1S/C17H25NO3/c1-6-8-13(3)18(7-2)16(19)15-10-9-14(21-15)11-12-17(4,5)20/h9-10,13,20H,6-8H2,1-5H3
• InChIKey: ANUFUOUJRXCFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-2-yl)furan-2-carboxamide
• IUPAC传统名: N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-2-yl)furan-2-carboxamide
• 别名: N-ethyl-5-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-(1-methylbutyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.752414
• LogD (pH = 7.4): 2.7524137
• Log P: 2.752414
• 摩尔折射率: 81.744 cm^3
• 极化性: 31.652277 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 1.73
• LOG S: -4.45
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4