1-(furan-2-carbonyl)-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine

• ChemBase编号: 329236
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(onc1C)c1cnc(N2CCN(C(=O)c3occc3)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H17N5O3/c1-12-19-16(25-20-12)13-4-5-15(18-11-13)21-6-8-22(9-7-21)17(23)14-3-2-10-24-14/h2-5,10-11H,6-9H2,1H3
• InChIKey: SAFKRBAJZMDZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• 别名: 1-(2-furoyl)-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7974601
• LogD (pH = 7.4): 1.8765236
• Log P: 1.8776357
• 摩尔折射率: 102.368 cm^3
• 极化性: 33.72007 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.6
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 3