3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide

• ChemBase编号: 348629
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCCc1ncsc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C18H20N4O2S/c23-16(19-11-10-15-12-25-13-20-15)7-9-18-22-21-17(24-18)8-6-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,19,23)
• InChIKey: WCYDYLCDEBMXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
• 别名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.564364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4227812
• LogD (pH = 7.4): 1.4230665
• Log P: 1.4230702
• 摩尔折射率: 96.7983 cm^3
• 极化性: 36.37823 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -4.78
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9