(2S)-2-acetamido-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 522017
• 分子式: C11H18N4O3S
• 平均质量: 286.35062
• 单一同位素质量: 286.10996146
• SMILES: n1nc(oc1CNC(=O)[C@@H](NC(=O)C)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1nnc(o1)C)NC(=O)C
• InChI: InChI=1S/C11H18N4O3S/c1-7(16)13-9(4-5-19-3)11(17)12-6-10-15-14-8(2)18-10/h9H,4-6H2,1-3H3,(H,12,17)(H,13,16)/t9-/m0/s1
• InChIKey: TYRBEHUMEYNFJI-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-L-methioninamide

理论计算性质

JChem

• Acid pKa: 11.8382225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7895591
• LogD (pH = 7.4): -1.7895728
• Log P: -1.7895589
• 摩尔折射率: 73.0546 cm^3
• 极化性: 27.53271 Å^3
• 极化表面积: 97.12 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: 2
• Log P: -0.57
• LOG S: -2.11
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7