1-(4-methylpiperazin-1-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 507804
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(oc(n1)CCC(=O)N1CCN(CC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25-13-15-26(16-14-25)21(27)12-11-20-23-24-22(28-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
• InChIKey: YQZAMTJONXVOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-{3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4971324
• LogD (pH = 7.4): 1.8993174
• Log P: 2.0621378
• 摩尔折射率: 120.2211 cm^3
• 极化性: 43.42196 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5