5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 394101
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c(snn1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N3O3S/c1-10(2)14-13(23-19-18-14)9-17-15(20)12-6-5-11(22-12)7-8-16(3,4)21/h5-6,10,21H,9H2,1-4H3,(H,17,20)
• InChIKey: GTKXNJRYQLXFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.385867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2519975
• LogD (pH = 7.4): 2.251998
• Log P: 2.2519984
• 摩尔折射率: 86.2939 cm^3
• 极化性: 32.656693 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.13
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6