1-(2-methoxybenzoyl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 346772
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2c(OC)cccc2)CC1)c1sccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H20N4O3S/c1-25-15-6-3-2-5-14(15)19(24)23-10-8-22(9-11-23)13-17-20-18(21-26-17)16-7-4-12-27-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: CUADKRLVIVMNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2-methoxybenzoyl)-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4462395
• LogD (pH = 7.4): 2.559288
• Log P: 2.5609376
• 摩尔折射率: 114.2998 cm^3
• 极化性: 39.374825 Å^3
• 极化表面积: 71.7 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: 2.62
• LOG S: -2.35
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4