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

• ChemBase编号: 701574
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c12n(cc(n1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C17H17N3O3S/c1-11-9-20-10-12(19-16(20)24-11)8-18-15(21)14-5-4-13(23-14)6-7-17(2,3)22/h4-5,9-10,22H,8H2,1-3H3,(H,18,21)
• InChIKey: IZBNXGYQMZQVHG-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]thiazol-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]thiazol-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]thiazol-6-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.416027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6797576
• LogD (pH = 7.4): 1.7029622
• Log P: 1.7032666
• 摩尔折射率: 100.4074 cm^3
• 极化性: 33.67436 Å^3
• 极化表面积: 79.77 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: 2
• Log P: 0.85
• LOG S: -2.43
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5