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

• ChemBase编号: 578410
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc(on1)CCC(=O)N1CCC(C(=O)N2CCCC2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H24N4O4/c24-17(6-5-16-20-18(21-27-16)15-4-3-13-26-15)22-11-7-14(8-12-22)19(25)23-9-1-2-10-23/h3-4,13-14H,1-2,5-12H2
• InChIKey: DQVPMDJGOSLUFV-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9994077
• LogD (pH = 7.4): 0.99940825
• Log P: 0.99940825
• 摩尔折射率: 108.9642 cm^3
• 极化性: 37.568302 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5