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

• ChemBase编号: 534469
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O3S/c1-23-9-13-17-14(22-19-13)8-16-15(20)11-7-12(21-18-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)
• InChIKey: UXWGVOSHTRPSDX-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-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.299977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1457496
• LogD (pH = 7.4): 2.1457448
• Log P: 2.1457498
• 摩尔折射率: 87.7771 cm^3
• 极化性: 33.42547 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: 0.97
• LOG S: -2.44
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6