2-phenoxy-1-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 646620
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(oc(nn1)CCC)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-2-6-15-18-19-17(24-15)21-11-9-20(10-12-21)16(22)13-23-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
• InChIKey: BWSOVRQGOYBPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-phenoxy-1-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(phenoxyacetyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

理论计算性质

JChem

• Acid pKa: 16.562786
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6060658
• LogD (pH = 7.4): 1.6060661
• Log P: 1.6060661
• 摩尔折射率: 90.8375 cm^3
• 极化性: 33.863594 Å^3
• 极化表面积: 71.7 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: 1.03
• LOG S: -2.49
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6