5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 402690
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: n1c(scc1CNC(=O)c1oc(C#CC(O)(C)C)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N2O3S/c1-20(2,24)11-10-16-8-9-17(25-16)18(23)21-12-15-13-26-19(22-15)14-6-4-3-5-7-14/h3-9,13,24H,12H2,1-2H3,(H,21,23)
• InChIKey: WPDRIFGXNUUQFO-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-phenyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.411404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9208548
• LogD (pH = 7.4): 2.920962
• Log P: 2.920964
• 摩尔折射率: 108.2067 cm^3
• 极化性: 38.250374 Å^3
• 极化表面积: 75.36 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: 1.97
• LOG S: -3.55
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6