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

• ChemBase编号: 453904
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2occc2)CC1)c1sccc1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4O3S/c21-16(12-3-1-9-22-12)20-7-5-19(6-8-20)11-14-17-15(18-23-14)13-4-2-10-24-13/h1-4,9-10H,5-8,11H2
• InChIKey: LDOQLVJISYWVNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7330004
• LogD (pH = 7.4): 1.811519
• Log P: 1.8126178
• 摩尔折射率: 100.2275 cm^3
• 极化性: 33.774906 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.78
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4