3-[2-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 480915
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(onc1CC(C)C)c1cnc(NCCN2C(=O)OCC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCCN1CCOC1=O)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)9-14-19-15(24-20-14)12-3-4-13(18-10-12)17-5-6-21-7-8-23-16(21)22/h3-4,10-11H,5-9H2,1-2H3,(H,17,18)
• InChIKey: LINBVIPMSUTWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-(2-{[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.373388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3093853
• LogD (pH = 7.4): 2.4292865
• Log P: 2.4310634
• 摩尔折射率: 100.4719 cm^3
• 极化性: 33.67466 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.94
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6