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

• ChemBase编号: 600812
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C14H15N5O2S/c1-8-3-4-9-10(5-8)17-13(16-9)14(20)15-6-12-18-11(7-22-2)19-21-12/h3-5H,6-7H2,1-2H3,(H,15,20)(H,16,17)
• InChIKey: LZRGBABCJUBZHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.084916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.98293
• LogD (pH = 7.4): 1.9759032
• Log P: 1.9835272
• 摩尔折射率: 85.1223 cm^3
• 极化性: 32.558865 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.81
• LOG S: -3.06
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5