6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 316907
• 分子式: C17H18ClN3O2S2
• 平均质量: 395.92672
• 单一同位素质量: 395.05289651
• SMILES: n12c(C(=O)N[C@@H](CCSC)CO)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CSCC[C@H](NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CO
• InChI: InChI=1S/C17H18ClN3O2S2/c1-24-7-6-13(9-22)19-16(23)15-10-25-17-20-14(8-21(15)17)11-2-4-12(18)5-3-11/h2-5,8,10,13,22H,6-7,9H2,1H3,(H,19,23)/t13-/m0/s1
• InChIKey: QOYVJNRYQCVOLV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.797529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8009603
• LogD (pH = 7.4): 2.8025694
• Log P: 2.80259
• 摩尔折射率: 114.7338 cm^3
• 极化性: 40.53742 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.92
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6