2-{[(2-methylphenyl)methyl]sulfanyl}-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 416325
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(oc(n1)CNC(=O)CSCc1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1nnc(o1)c1ccccc1)CSCc1ccccc1C
• InChI: InChI=1S/C19H19N3O2S/c1-14-7-5-6-10-16(14)12-25-13-17(23)20-11-18-21-22-19(24-18)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,20,23)
• InChIKey: DIYNLZASESIIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]sulfanyl}-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]sulfanyl}-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[(2-methylbenzyl)thio]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.832731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7449284
• LogD (pH = 7.4): 2.744927
• Log P: 2.7449284
• 摩尔折射率: 111.5126 cm^3
• 极化性: 38.71096 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.07
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7