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

• ChemBase编号: 761054
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C12H16N4O3S/c1-7(2)9-4-8(15-18-9)12(17)13-5-11-14-10(6-20-3)16-19-11/h4,7H,5-6H2,1-3H3,(H,13,17)
• InChIKey: HNALBQPTLDOJDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.970325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6438023
• LogD (pH = 7.4): 1.6437918
• Log P: 1.6438024
• 摩尔折射率: 76.9087 cm^3
• 极化性: 28.030434 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.7
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6