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

• ChemBase编号: 549537
• 分子式: C17H19N7O2S
• 平均质量: 385.44346
• 单一同位素质量: 385.13209388
• SMILES: s1c(NC(=O)N2CCN(Cc3nc(on3)C)CC2)nnc1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H19N7O2S/c1-12-18-14(22-26-12)11-23-7-9-24(10-8-23)17(25)19-16-21-20-15(27-16)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,21,25)
• InChIKey: NKDCGEQMGYREKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.272466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8064163
• LogD (pH = 7.4): 1.8233685
• Log P: 1.8241583
• 摩尔折射率: 114.5274 cm^3
• 极化性: 38.250927 Å^3
• 极化表面积: 100.28 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: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4