N-[1-(4-methanesulfonylphenyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 482543
• 分子式: C16H17N3O3S2
• 平均质量: 363.45448
• 单一同位素质量: 363.07113342
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N3O3S2/c1-3-13(11-4-6-12(7-5-11)24(2,21)22)17-15(20)14-10-19-8-9-23-16(19)18-14/h4-10,13H,3H2,1-2H3,(H,17,20)
• InChIKey: MASRZHPHNGQDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]propyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.266349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7572644
• LogD (pH = 7.4): 1.7572961
• Log P: 1.7572966
• 摩尔折射率: 104.6745 cm^3
• 极化性: 35.972713 Å^3
• 极化表面积: 80.54 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: 1
• Log P: 2.58
• LOG S: -4.05
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5