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

• ChemBase编号: 436243
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: C(=O)(c1oc(C#CC(O)(C)C)cc1)N(C(c1nccs1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)C(c1nccs1)C
• InChI: InChI=1S/C16H18N2O3S/c1-11(14-17-9-10-22-14)18(4)15(19)13-6-5-12(21-13)7-8-16(2,3)20/h5-6,9-11,20H,1-4H3
• InChIKey: YLEKLPGDVOCXRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6801614
• LogD (pH = 7.4): 1.6803261
• Log P: 1.6803285
• 摩尔折射率: 82.3449 cm^3
• 极化性: 31.714348 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.96
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5