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

• ChemBase编号: 365882
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C13H18N4O2S2/c1-7(2)13-15-8(3)11(21-13)12(18)14-5-10-16-9(6-20-4)17-19-10/h7H,5-6H2,1-4H3,(H,14,18)
• InChIKey: ZEMGOJICDJXNPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.429484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1149247
• LogD (pH = 7.4): 2.1149812
• Log P: 2.1149824
• 摩尔折射率: 84.9195 cm^3
• 极化性: 31.556496 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.79
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6