3-ethyl-4-{3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazin-2-one

• ChemBase编号: 354333
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: N1(C(C(=O)NCC1)CC)C(=O)CCc1oc(nn1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-2-19-22(29)24-14-15-27(19)21(28)13-12-20-25-26-23(30-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19H,2,12-15H2,1H3,(H,24,29)
• InChIKey: OFUFIQOHXKJBSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.736276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0294964
• LogD (pH = 7.4): 2.0294964
• Log P: 2.0294967
• 摩尔折射率: 124.0234 cm^3
• 极化性: 44.922558 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.96
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5