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

• ChemBase编号: 343854
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1c(onc1CCC)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C14H25N5O2/c1-4-5-12-15-13(21-16-12)10-18-6-8-19(9-7-18)11-14(20)17(2)3/h4-11H2,1-3H3
• InChIKey: JVGJHVKFDWXUDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43267518
• LogD (pH = 7.4): 0.464031
• Log P: 0.5039945
• 摩尔折射率: 82.1464 cm^3
• 极化性: 31.01788 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: 1.2
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4