N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 847188
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N2CCN(c3nccs3)CC2)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H20N6O2S/c1-2-15-21-16(26-22-15)13-5-3-4-6-14(13)20-17(25)23-8-10-24(11-9-23)18-19-7-12-27-18/h3-7,12H,2,8-11H2,1H3,(H,20,25)
• InChIKey: FUEMKCXYAPMANI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.988401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6305666
• LogD (pH = 7.4): 3.6323102
• Log P: 3.6323433
• 摩尔折射率: 115.5904 cm^3
• 极化性: 38.689785 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4