2-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 716515
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(OCC2)CCO)cc1
• Canonical SMILES: OCCC1OCCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c27-13-11-19-16-26(12-14-28-19)21-10-9-18(15-23-21)22-24-20(25-29-22)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-10,15,19,27H,4,7-8,11-14,16H2
• InChIKey: APDJBZAZQOZSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholin-2-yl)ethanol
• 别名: 2-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.887917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6714604
• LogD (pH = 7.4): 3.7467625
• Log P: 3.7478166
• 摩尔折射率: 122.8116 cm^3
• 极化性: 42.555946 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.6
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 8