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

• ChemBase编号: 522623
• 分子式: C20H29NO3S
• 平均质量: 363.51416
• 单一同位素质量: 363.18681479
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCSCCN(C(=O)c1ccc(o1)C#CC(O)(C)C)C1CCCCC1
• InChI: InChI=1S/C20H29NO3S/c1-4-25-15-14-21(16-8-6-5-7-9-16)19(22)18-11-10-17(24-18)12-13-20(2,3)23/h10-11,16,23H,4-9,14-15H2,1-3H3
• InChIKey: ZHAFWVCSAZIBQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4998016
• LogD (pH = 7.4): 3.4998014
• Log P: 3.4998016
• 摩尔折射率: 101.6409 cm^3
• 极化性: 39.509075 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.37
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 8