N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide

• ChemBase编号: 730872
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc(C2CNCCC2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C1CCCNC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-25(14-19-23-20(27-24-19)11-15(2)3)21(26)17-8-5-7-16(12-17)18-9-6-10-22-13-18/h5,7-8,12,15,18,22H,4,6,9-11,13-14H2,1-3H3
• InChIKey: QLJJPXYUHNNTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029445538
• LogD (pH = 7.4): 0.8137099
• Log P: 3.3051784
• 摩尔折射率: 107.979 cm^3
• 极化性: 40.599884 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.95
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7