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

• ChemBase编号: 243890
• 分子式: C12H21ClN4O2
• 平均质量: 288.77374
• 单一同位素质量: 288.13530361
• SMILES: n1c(noc1C(C)C)CN(C(=O)C)C1CCNC1.Cl
• Canonical SMILES: CC(=O)N(C1CNCC1)Cc1noc(n1)C(C)C.Cl
• InChI: InChI=1S/C12H20N4O2.ClH/c1-8(2)12-14-11(15-18-12)7-16(9(3)17)10-4-5-13-6-10;/h8,10,13H,4-7H2,1-3H3;1H
• InChIKey: QXLLEEGTVSYHQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22628401
• PubChem SID: 164299800
• PubChem CID: 71757368

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.900597
• LogD (pH = 7.4): -2.3890564
• Log P: 0.45586345
• 摩尔折射率: 67.9318 cm^3
• 极化性: 25.823177 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.337

产品相关信息

• 纯度: 95%