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

• ChemBase编号: 454877
• 分子式: C12H18N6O3S
• 平均质量: 326.37472
• 单一同位素质量: 326.11610947
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CSc1[nH]nc(n1)C)CC
• InChI: InChI=1S/C12H18N6O3S/c1-4-18(5-10-14-9(6-20-3)17-21-10)11(19)7-22-12-13-8(2)15-16-12/h4-7H2,1-3H3,(H,13,15,16)
• InChIKey: VXHQTMHIWMQPMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7033818
• LogD (pH = 7.4): 0.6550208
• Log P: 0.7040497
• 摩尔折射率: 84.006 cm^3
• 极化性: 30.748861 Å^3
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.46
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 8