1-{6-[4-(3-methoxybenzoyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane

• ChemBase编号: 839177
• 分子式: C22H27N7O3
• 平均质量: 437.49488
• 单一同位素质量: 437.21753776
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(C(=O)c3cc(OC)ccc3)CC1)non2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C22H27N7O3/c1-31-17-8-6-7-16(15-17)22(30)29-13-11-28(12-14-29)21-20(27-9-4-2-3-5-10-27)23-18-19(24-21)26-32-25-18/h6-8,15H,2-5,9-14H2,1H3
• InChIKey: RRGROEVXBQIPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(3-methoxybenzoyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• IUPAC传统名: 1-{6-[4-(3-methoxybenzoyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• 别名: 5-(1-azepanyl)-6-[4-(3-methoxybenzoyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.08
• 极化表面积: 100.72 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.0083873
• LogD (pH = 7.4): 3.0083873
• Log P: 3.0083873
• 摩尔折射率: 124.6488 cm^3
• 极化性: 44.11643 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 4