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

• ChemBase ID: 741192
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-methyl-4-(methylsulfanyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}butanamide
• IUPAC Traditional name: (2S)-2-amino-N-methyl-4-(methylsulfanyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}butanamide
• Synonyms: N~1~-methyl-N~1~-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-L-methioninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1779132
• LogD (pH = 7.4): -0.48974887
• Log P: 0.5566143
• Molar Refractivity: 97.0115 cm^3
• Polarizability: 33.522762 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -2.53
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7