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

• ChemBase编号: 636991
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: n1c(onc1CC)CN(C(=O)Cc1nc(sc1)C)CC
• Canonical SMILES: CCN(C(=O)Cc1csc(n1)C)Cc1onc(n1)CC
• InChI: InChI=1S/C13H18N4O2S/c1-4-11-15-12(19-16-11)7-17(5-2)13(18)6-10-8-20-9(3)14-10/h8H,4-7H2,1-3H3
• InChIKey: HRDVMNDDSZJVPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.699874
• LogD (pH = 7.4): 1.701226
• Log P: 1.7012433
• 摩尔折射率: 76.8139 cm^3
• 极化性: 28.681377 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.69
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6