N-(2-hydroxyethyl)-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 829767
• 分子式: C18H24N2O2S2
• 平均质量: 364.52536
• 单一同位素质量: 364.12792002
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1sc(nc1C)C(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H24N2O2S2/c1-12(2)17-19-13(3)16(24-17)18(22)20(9-10-21)11-14-5-7-15(23-4)8-6-14/h5-8,12,21H,9-11H2,1-4H3
• InChIKey: JPIIDYPLKDXYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-isopropyl-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2-isopropyl-4-methyl-N-[4-(methylthio)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2229612
• LogD (pH = 7.4): 3.223015
• Log P: 3.2230158
• 摩尔折射率: 101.8197 cm^3
• 极化性: 38.781693 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7