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

• ChemBase编号: 573639
• 分子式: C15H13N3O4S
• 平均质量: 331.34642
• 单一同位素质量: 331.06267691
• SMILES: n1c(noc1CNC(=O)c1c(O)cccc1O)Cc1sccc1
• Canonical SMILES: O=C(c1c(O)cccc1O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H13N3O4S/c19-10-4-1-5-11(20)14(10)15(21)16-8-13-17-12(18-22-13)7-9-3-2-6-23-9/h1-6,19-20H,7-8H2,(H,16,21)
• InChIKey: YASKBQMLLOUXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 2,6-dihydroxy-N-{[3-(2-thienylmethyl)-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): 3.6681774
• LogD (pH = 7.4): 3.5784993
• Log P: 3.6694365
• 摩尔折射率: 84.7868 cm^3
• 极化性: 31.067873 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: 2.71
• LOG S: -3.35
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 5