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

• ChemBase编号: 731342
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c(noc1CN(C(=O)[C@@H](NC(=O)C)CCSC)C)c1cc(ccc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N(Cc1onc(n1)c1cccc(c1)C)C)NC(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-6-5-7-14(10-12)17-20-16(25-21-17)11-22(3)18(24)15(8-9-26-4)19-13(2)23/h5-7,10,15H,8-9,11H2,1-4H3,(H,19,23)/t15-/m0/s1
• InChIKey: LKNSYNWSCKKCNV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methylsulfanyl)butanamide
• 别名: (2S)-2-(acetylamino)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.410318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1675348
• LogD (pH = 7.4): 2.167531
• Log P: 2.167535
• 摩尔折射率: 113.6534 cm^3
• 极化性: 39.546734 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8