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

• ChemBase编号: 771715
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: s1c(NC(=O)N2CCN(Cc3nc(on3)C)CC2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)N1CCN(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C16H25N7O2S/c1-4-5-11(2)14-19-20-15(26-14)18-16(24)23-8-6-22(7-9-23)10-13-17-12(3)25-21-13/h11H,4-10H2,1-3H3,(H,18,20,24)
• InChIKey: CCCUZDBFOJKOKH-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-(pentan-2-yl)-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-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
• 别名: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.291107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9891367
• LogD (pH = 7.4): 2.0061617
• Log P: 2.0069284
• 摩尔折射率: 102.2699 cm^3
• 极化性: 37.154957 Å^3
• 极化表面积: 100.28 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.69
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6