1-(4-acetylpiperazin-1-yl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 381622
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-18(29)27-13-15-28(16-14-27)24(30)12-11-22-25-26-23(31-22)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
• InChIKey: YLSZWQIIWOYZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylpiperazin-1-yl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-(4-acetylpiperazin-1-yl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 1-acetyl-4-{3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2216662
• LogD (pH = 7.4): 1.2216663
• Log P: 1.2216663
• 摩尔折射率: 118.5533 cm^3
• 极化性: 45.989872 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 0.66
• LOG S: -3.47
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6