2-(1,2-oxazolidin-2-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 445242
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2OCCC2)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)N1CCCO1
• InChI: InChI=1S/C19H20N4O2/c1-2-6-15(7-3-1)8-4-9-17-21-19(25-22-17)16-10-11-18(20-14-16)23-12-5-13-24-23/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2
• InChIKey: LRKQGDKSZMIWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-oxazolidin-2-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(1,2-oxazolidin-2-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(2-isoxazolidinyl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3843813
• LogD (pH = 7.4): 4.3854866
• Log P: 4.3855004
• 摩尔折射率: 116.6518 cm^3
• 极化性: 36.40322 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.63
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6