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

• ChemBase编号: 534410
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(noc1C1CCN(C(=O)CN2C(=O)OCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C18H20N4O4/c23-15(12-22-10-11-25-18(22)24)21-8-6-14(7-9-21)17-19-16(20-26-17)13-4-2-1-3-5-13/h1-5,14H,6-12H2
• InChIKey: JSCIWKDUAWBWEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.388174
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.731461
• LogD (pH = 7.4): 1.731461
• Log P: 1.731461
• 摩尔折射率: 103.8782 cm^3
• 极化性: 35.84054 Å^3
• 极化表面积: 88.77 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: 1.99
• LOG S: -3.5
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4