2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 328926
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(noc1CN(C(=O)CSc1nc(n[nH]1)CC)C)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-12-17-16(20-19-12)25-10-14(23)22(2)9-13-18-15(21-24-13)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,17,19,20)
• InChIKey: RBRGHQPNRUSTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0753782
• LogD (pH = 7.4): 3.020043
• Log P: 3.076145
• 摩尔折射率: 108.2176 cm^3
• 极化性: 36.517372 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.18
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7