N-[(3S)-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 510982
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(nc(on1)CCCC(=O)N1C[C@@H](NC(=O)C)CC1)c1occc1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H20N4O4/c1-11(21)17-12-7-8-20(10-12)15(22)6-2-5-14-18-16(19-24-14)13-4-3-9-23-13/h3-4,9,12H,2,5-8,10H2,1H3,(H,17,21)/t12-/m0/s1
• InChIKey: DILHOFLIILYZQV-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S)-1-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.120333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34590927
• LogD (pH = 7.4): 0.34590942
• Log P: 0.34590942
• 摩尔折射率: 95.9869 cm^3
• 极化性: 32.79306 Å^3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.55
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 6