1-(2,4-dimethylphenyl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine

• ChemBase编号: 780703
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-5-16-19-20-17(24-16)18(23)22-10-8-21(9-11-22)15-7-6-13(2)12-14(15)3/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: AMWBMSCLWBKYNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6484578
• LogD (pH = 7.4): 2.6632824
• Log P: 2.6634746
• 摩尔折射率: 95.6322 cm^3
• 极化性: 34.648754 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4