2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 444138
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(onc1CC1CC1)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1onc(n1)CC1CC1)C
• InChI: InChI=1S/C16H27N5O2/c1-12(2)17-15(22)10-20-5-7-21(8-6-20)11-16-18-14(19-23-16)9-13-3-4-13/h12-13H,3-11H2,1-2H3,(H,17,22)
• InChIKey: ZUGYUQZFYHYCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.783206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.017727932
• LogD (pH = 7.4): 0.8342402
• Log P: 0.86618274
• 摩尔折射率: 89.1635 cm^3
• 极化性: 33.96817 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -0.72
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6