N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

• ChemBase编号: 358980
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(on1)CNC(=O)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CC(=O)NCc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-7-14(8-6-12)17(9-3-4-10-17)16-19-15(22-20-16)11-18-13(2)21/h5-8H,3-4,9-11H2,1-2H3,(H,18,21)
• InChIKey: WOQAZPVJISEHOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.742311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.284037
• LogD (pH = 7.4): 3.2840354
• Log P: 3.2840374
• 摩尔折射率: 95.2755 cm^3
• 极化性: 31.927721 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.25
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4