5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 820062
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCCc1sccc1C
• InChI: InChI=1S/C17H19NO3S/c1-12-8-11-22-15(12)7-10-18-16(19)14-5-4-13(21-14)6-9-17(2,3)20/h4-5,8,11,20H,7,10H2,1-3H3,(H,18,19)
• InChIKey: UXYNYEYVSSUUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(3-methyl-2-thienyl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.470066
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.870893
• LogD (pH = 7.4): 2.8708925
• Log P: 2.870893
• 摩尔折射率: 85.2154 cm^3
• 极化性: 32.475544 Å^3
• 极化表面积: 62.47 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: 1.75
• LOG S: -3.01
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6