1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 453607
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2,3)16-19-20-17(25-16)22-11-9-21(10-12-22)15(23)13-5-7-14(24-4)8-6-13/h5-8H,9-12H2,1-4H3
• InChIKey: SNYKQMPRWUXBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(4-methoxybenzoyl)piperazine
• 别名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4400973
• LogD (pH = 7.4): 2.4400976
• Log P: 2.4400976
• 摩尔折射率: 96.4836 cm^3
• 极化性: 35.48351 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 1.08
• LOG S: -3.41
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4