3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 416938
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(noc1CCC(=O)N1CCC(N2C(=O)OCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O4/c24-17(22-10-8-15(9-11-22)23-12-13-26-19(23)25)7-6-16-20-18(21-27-16)14-4-2-1-3-5-14/h1-5,15H,6-13H2
• InChIKey: DUEUUMXLTGNVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6124955
• LogD (pH = 7.4): 1.6124957
• Log P: 1.6124957
• 摩尔折射率: 108.4117 cm^3
• 极化性: 37.672962 Å^3
• 极化表面积: 88.77 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: 1.98
• LOG S: -3.59
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5