5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)furan-2-carboxamide

• ChemBase编号: 338583
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C16H16N4O3S/c1-10-19-20-9-11(18-15(20)24-10)8-17-14(21)13-5-4-12(23-13)6-7-16(2,3)22/h4-5,9,22H,8H2,1-3H3,(H,17,21)
• InChIKey: HAQIKUSTZPFNIT-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-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.409734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1681998
• LogD (pH = 7.4): 1.1698949
• Log P: 1.169917
• 摩尔折射率: 107.8885 cm^3
• 极化性: 32.847977 Å^3
• 极化表面积: 92.66 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 5