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

• ChemBase编号: 491123
• 分子式: C22H20N4O2S
• 平均质量: 404.4848
• 单一同位素质量: 404.1306969
• SMILES: n1c(oc(n1)CCC(=O)NCCc1nc(cs1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccccc1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2S/c27-19(11-12-20-25-26-22(28-20)17-9-5-2-6-10-17)23-14-13-21-24-18(15-29-21)16-7-3-1-4-8-16/h1-10,15H,11-14H2,(H,23,27)
• InChIKey: YLVISABIXIKLNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0706012
• LogD (pH = 7.4): 3.070637
• Log P: 3.0706375
• 摩尔折射率: 122.7497 cm^3
• 极化性: 44.447002 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.38
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8