1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine

• ChemBase编号: 362762
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H21N5O2S/c1-3-4-14-17-12(10-23-14)15(21)20-7-5-19(6-8-20)9-13-16-11(2)22-18-13/h10H,3-9H2,1-2H3
• InChIKey: LXNWQLIFTHYBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5101637
• LogD (pH = 7.4): 1.5223942
• Log P: 1.5225524
• 摩尔折射率: 88.665 cm^3
• 极化性: 32.963696 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.24
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5