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

• ChemBase编号: 472395
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: N1([C@H](C(=O)N(CC1)C)C)C(=O)CCc1oc(nn1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1=O)C)C(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-16-23(29)26(2)14-15-27(16)21(28)13-12-20-24-25-22(30-20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3/t16-/m0/s1
• InChIKey: FTXAUISMWMXCJB-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7306502
• LogD (pH = 7.4): 1.7306503
• Log P: 1.7306503
• 摩尔折射率: 124.3961 cm^3
• 极化性: 44.922558 Å^3
• 极化表面积: 79.54 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: 2.32
• LOG S: -3.51
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5