(2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}hexanamide

• ChemBase ID: 362135
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c(noc1CN(C(=O)[C@@H](N)CCCC)C)c1cc(ccc1)C
• Canonical SMILES: CCCC[C@@H](C(=O)N(Cc1onc(n1)c1cccc(c1)C)C)N
• InChI: InChI=1S/C17H24N4O2/c1-4-5-9-14(18)17(22)21(3)11-15-19-16(20-23-15)13-8-6-7-12(2)10-13/h6-8,10,14H,4-5,9,11,18H2,1-3H3/t14-/m0/s1
• InChIKey: OVVRFMZVBGTSON-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}hexanamide
• IUPAC Traditional name: (2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}hexanamide
• Synonyms: (2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}hexanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25889868
• LogD (pH = 7.4): 1.9405608
• Log P: 3.0089166
• Molar Refractivity: 100.8469 cm^3
• Polarizability: 34.943054 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.54
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7