N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 333561
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)scc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H17N3O2S2/c1-22-13-4-2-12(3-5-13)10-18(6-8-20)15(21)14-11-19-7-9-23-16(19)17-14/h2-5,7,9,11,20H,6,8,10H2,1H3
• InChIKey: ULEJEWDBKRDMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1396503
• LogD (pH = 7.4): 2.1396813
• Log P: 2.1396818
• 摩尔折射率: 105.676 cm^3
• 极化性: 35.460094 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.02
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6