2-methoxy-1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 586443
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1c(noc1C1CCN(C(=O)COC)CC1)C1COCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H21N3O4/c1-19-9-12(18)17-5-2-10(3-6-17)14-15-13(16-21-14)11-4-7-20-8-11/h10-11H,2-9H2,1H3
• InChIKey: RLSFYBUFWBZATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.836786
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.051284563
• LogD (pH = 7.4): 0.05128457
• Log P: 0.05128457
• 摩尔折射率: 76.1858 cm^3
• 极化性: 28.713821 Å^3
• 极化表面积: 77.69 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: -0.61
• LOG S: -2.14
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4