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

• ChemBase编号: 741192
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: n1c(noc1CN(C(=O)[C@@H](N)CCSC)C)c1ccncc1
• Canonical SMILES: CSCC[C@@H](C(=O)N(Cc1onc(n1)c1ccncc1)C)N
• InChI: InChI=1S/C14H19N5O2S/c1-19(14(20)11(15)5-8-22-2)9-12-17-13(18-21-12)10-3-6-16-7-4-10/h3-4,6-7,11H,5,8-9,15H2,1-2H3/t11-/m0/s1
• InChIKey: ROMKFBUSFWDQSD-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1779132
• LogD (pH = 7.4): -0.48974887
• Log P: 0.5566143
• 摩尔折射率: 97.0115 cm^3
• 极化性: 33.522762 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.53
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7