3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 330421
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nc(on1)CCC(=O)N1C(C(=O)N2CCCC2)CNCC1)c1occc1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H23N5O4/c24-16(6-5-15-20-17(21-27-15)14-4-3-11-26-14)23-10-7-19-12-13(23)18(25)22-8-1-2-9-22/h3-4,11,13,19H,1-2,5-10,12H2
• InChIKey: PDADKGRWHAVNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.851389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5151017
• LogD (pH = 7.4): -0.10690807
• Log P: 0.059684154
• 摩尔折射率: 107.1676 cm^3
• 极化性: 37.26748 Å^3
• 极化表面积: 104.71 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: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.39
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 5