N'-cyclopentyl-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}butanediamide

• ChemBase编号: 558567
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCC(=O)NC1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CCC(=O)NC1CCCC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H30N4O3/c1-4-22(12-15-20-17(25-21-15)11-13(2)3)18(24)10-9-16(23)19-14-7-5-6-8-14/h13-14H,4-12H2,1-3H3,(H,19,23)
• InChIKey: XAVQXXDBNPNVPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9591765
• LogD (pH = 7.4): 1.9591767
• Log P: 1.9591767
• 摩尔折射率: 95.9899 cm^3
• 极化性: 36.555485 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.25
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 9