3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 851104
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(CC1)CCOc1ccccc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)N1CCN(CC1)CCOc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-31-24(20-8-4-2-5-9-20)25-27-26-22(33-25)12-13-23(30)29-16-14-28(15-17-29)18-19-32-21-10-6-3-7-11-21/h2-11,24H,12-19H2,1H3
• InChIKey: YALQSIUDAKFRFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.661732
• LogD (pH = 7.4): 1.8344486
• Log P: 1.9195644
• 摩尔折射率: 125.7875 cm^3
• 极化性: 48.254555 Å^3

Provided by Chembridge

• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.99