N-cyclopentyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 684253
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: n1c(noc1CCC(=O)NC1CCCC1)C1COCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C14H21N3O3/c18-12(15-11-3-1-2-4-11)5-6-13-16-14(17-20-13)10-7-8-19-9-10/h10-11H,1-9H2,(H,15,18)
• InChIKey: SLUGTDDJTMNPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-cyclopentyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.960883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0587646
• LogD (pH = 7.4): 1.0587647
• Log P: 1.0587647
• 摩尔折射率: 73.7603 cm^3
• 极化性: 27.972736 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.62
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5