N-cyclopentyl-2-[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]propanamide

• ChemBase编号: 775830
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(onc1CC(C)C)CN(C(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-11(2)9-14-18-15(22-19-14)10-20(4)12(3)16(21)17-13-7-5-6-8-13/h11-13H,5-10H2,1-4H3,(H,17,21)
• InChIKey: BHAHUDGKDKBRFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.723611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.30608
• LogD (pH = 7.4): 2.5456588
• Log P: 2.5497546
• 摩尔折射率: 86.6553 cm^3
• 极化性: 33.159294 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: 2.04
• LOG S: -3.19
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7