1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 637878
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)CCc1nnc(o1)c1noc(c1)C)C
• InChI: InChI=1S/C21H25N5O3/c1-14-4-5-15(2)18(12-14)25-8-10-26(11-9-25)20(27)7-6-19-22-23-21(28-19)17-13-16(3)29-24-17/h4-5,12-13H,6-11H2,1-3H3
• InChIKey: ASYHRBQJZRJFPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2748573
• LogD (pH = 7.4): 2.282731
• Log P: 2.2828324
• 摩尔折射率: 121.8855 cm^3
• 极化性: 41.151634 Å^3
• 极化表面积: 88.5 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: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -4.46
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5