3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 709735
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C22H25N5O3/c1-17-16-19(25-30-17)22-24-23-20(29-22)9-10-21(28)27-14-12-26(13-15-27)11-5-8-18-6-3-2-4-7-18/h2-8,16H,9-15H2,1H3/b8-5+
• InChIKey: ZYMZKZDNZTWWPY-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one
• 别名: 1-{3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5926923
• LogD (pH = 7.4): 1.638991
• Log P: 1.6992582
• 摩尔折射率: 126.2358 cm^3
• 极化性: 43.34607 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.98
• LOG S: -3.12
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 7