N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 583851
• 分子式: C14H19N5O2S2
• 平均质量: 353.46296
• 单一同位素质量: 353.09801687
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CSc1sc(nn1)C)CC
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H19N5O2S2/c1-3-19(12(20)8-22-14-17-16-9(2)23-14)7-11-15-13(21-18-11)10-5-4-6-10/h10H,3-8H2,1-2H3
• InChIKey: COUSYUONSXTZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.680494
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6247386
• LogD (pH = 7.4): 1.6247408
• Log P: 1.6247408
• 摩尔折射率: 91.8388 cm^3
• 极化性: 33.89762 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 7