4-(5-methyl-1,3,4-oxadiazol-2-yl)-N,N-diphenylpiperazine-1-carboxamide

• ChemBase编号: 452627
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(oc(nn1)C)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N(c1ccccc1)c1ccccc1)N1CCN(CC1)c1nnc(o1)C
• InChI: InChI=1S/C20H21N5O2/c1-16-21-22-19(27-16)23-12-14-24(15-13-23)20(26)25(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
• InChIKey: QBQUDBDAAGEAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N,N-diphenylpiperazine-1-carboxamide
• IUPAC传统名: 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N,N-diphenylpiperazine-1-carboxamide
• 别名: 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N,N-diphenylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.373781
• LogD (pH = 7.4): 2.3737814
• Log P: 2.3737814
• 摩尔折射率: 103.6728 cm^3
• 极化性: 38.32895 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -4.05
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3