N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 704795
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c12n(cc(n1)CNC(=O)c1sc(cc1)C1OCCC1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H17N3O2S2/c1-10-8-19-9-11(18-16(19)22-10)7-17-15(20)14-5-4-13(23-14)12-3-2-6-21-12/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,17,20)
• InChIKey: NWUVDDBUALYDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.686425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6826172
• LogD (pH = 7.4): 2.7057319
• Log P: 2.706035
• 摩尔折射率: 102.0865 cm^3
• 极化性: 34.073956 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4