N-{3-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

• ChemBase编号: 694692
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(on1)CCCNC(=O)C)C1(c2ccccc2)CCC1
• Canonical SMILES: CC(=O)NCCCc1onc(n1)C1(CCC1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-13(21)18-12-5-9-15-19-16(20-22-15)17(10-6-11-17)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,18,21)
• InChIKey: KOAWSFHDMSHMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide
• IUPAC传统名: N-{3-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide
• 别名: N-{3-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.12749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.829071
• LogD (pH = 7.4): 2.829071
• Log P: 2.829071
• 摩尔折射率: 95.0877 cm^3
• 极化性: 32.004955 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.54
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6