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

• ChemBase编号: 352668
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2cc(OC)ccc2)CC1)c1nccnc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C19H20N6O3/c1-27-15-4-2-3-14(11-15)19(26)25-9-7-24(8-10-25)13-17-22-18(23-28-17)16-12-20-5-6-21-16/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: JISLZKPREWLIDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6694288
• LogD (pH = 7.4): 0.8382468
• Log P: 0.84088576
• 摩尔折射率: 112.7241 cm^3
• 极化性: 38.92562 Å^3
• 极化表面积: 97.48 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: 8
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.79
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 4