(2S)-2-acetamido-N-ethyl-4-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pentanamide

• ChemBase编号: 384768
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: n1c(noc1CC(C)C)CN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H30N4O3/c1-7-21(10-15-19-16(24-20-15)9-12(4)5)17(23)14(8-11(2)3)18-13(6)22/h11-12,14H,7-10H2,1-6H3,(H,18,22)/t14-/m0/s1
• InChIKey: HZSNFYLBBNNPTA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-ethyl-4-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pentanamide
• IUPAC传统名: (2S)-2-acetamido-N-ethyl-4-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pentanamide
• 别名: (2S)-2-(acetylamino)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 12.253259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1577322
• LogD (pH = 7.4): 2.157727
• Log P: 2.1577325
• 摩尔折射率: 92.9355 cm^3
• 极化性: 35.43952 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: 1.86
• LOG S: -3.26
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 9