1-(3-methoxybenzoyl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine

• ChemBase编号: 579030
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(noc1c1ccccc1)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-17-9-5-8-16(14-17)19(25)23-10-12-24(13-11-23)20-21-18(27-22-20)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3
• InChIKey: VWVBROOOWXGIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine
• 别名: 1-(3-methoxybenzoyl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2333875
• LogD (pH = 7.4): 3.2333887
• Log P: 3.233389
• 摩尔折射率: 113.6053 cm^3
• 极化性: 38.437557 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4