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

• ChemBase编号: 657360
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10(2)18-20-11(3)15(25-18)17(23)19-9-13-5-7-14(8-6-13)16-21-12(4)24-22-16/h5-8,10H,9H2,1-4H3,(H,19,23)
• InChIKey: ONEQLVGPGBGANE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.799178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4481564
• LogD (pH = 7.4): 3.4482136
• Log P: 3.4482143
• 摩尔折射率: 108.3397 cm^3
• 极化性: 36.760227 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.56
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5