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

• ChemBase编号: 755842
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(ncnn1CCC)C(NC(=O)CCc1nc(no1)c1ccccc1)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)CCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H22N6O2/c1-3-11-24-18(19-12-20-24)13(2)21-15(25)9-10-16-22-17(23-26-16)14-7-5-4-6-8-14/h4-8,12-13H,3,9-11H2,1-2H3,(H,21,25)
• InChIKey: PWYPOLNAVXJFMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.684939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4722722
• LogD (pH = 7.4): 2.4723089
• Log P: 2.4723113
• 摩尔折射率: 119.9217 cm^3
• 极化性: 37.110912 Å^3
• 极化表面积: 98.73 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: 2.04
• LOG S: -3.53
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8