2,6-dihydroxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)benzamide

• ChemBase编号: 415642
• 分子式: C12H13N3O4S
• 平均质量: 295.31432
• 单一同位素质量: 295.06267691
• SMILES: n1c(noc1CNC(=O)c1c(O)cccc1O)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C12H13N3O4S/c1-20-6-9-14-10(19-15-9)5-13-12(18)11-7(16)3-2-4-8(11)17/h2-4,16-17H,5-6H2,1H3,(H,13,18)
• InChIKey: NEVHANZGFVHDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)benzamide
• IUPAC传统名: 2,6-dihydroxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)benzamide
• 别名: 2,6-dihydroxy-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.035221
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5026875
• LogD (pH = 7.4): 2.4130094
• Log P: 2.5039465
• 摩尔折射率: 75.6552 cm^3
• 极化性: 27.79296 Å^3
• 极化表面积: 108.48 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: 6
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.4
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 5