N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 284356
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: n1c(noc1C1CC1)CN(C(=O)C)C1CCNC1
• Canonical SMILES: CC(=O)N(C1CNCC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C12H18N4O2/c1-8(17)16(10-4-5-13-6-10)7-11-14-12(18-15-11)9-2-3-9/h9-10,13H,2-7H2,1H3
• InChIKey: LYQQMOYQIRSBNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22566098
• PubChem SID: 180669887
• PubChem CID: 73994626

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3710315
• LogD (pH = 7.4): -2.8594909
• Log P: -0.014570863
• 摩尔折射率: 66.1296 cm^3
• 极化性: 25.10935 Å^3
• 极化表面积: 71.26 Å^2

分子性质

理化性质

• 疏水性(logP): -0.821

产品相关信息

• 纯度: 95%