(2S)-2-({2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}formamido)-3-methylbutanamide

• ChemBase ID: 543125
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N5O3/c1-15(2)19(20(22)27)24-21(28)17-14-29-18(23-17)13-26-10-8-25(9-11-26)12-16-6-4-3-5-7-16/h3-7,14-15,19H,8-13H2,1-2H3,(H2,22,27)(H,24,28)/t19-/m0/s1
• InChIKey: NBVFGVIACZFXNM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}formamido)-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}formamido)-3-methylbutanamide
• Synonyms: N~2~-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.306182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0356544
• LogD (pH = 7.4): 0.65174425
• Log P: 1.08876
• Molar Refractivity: 110.2992 cm^3
• Polarizability: 42.54321 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.78
• LOG S: -0.94
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 7