methyl (2S,3S)-2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)-3-methylpentanoate

• ChemBase ID: 486160
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H23N3O5/c1-4-13(2)19(21(26)27-3)23-20(25)17-10-15(29-24-17)12-28-18-7-5-6-14-11-22-9-8-16(14)18/h5-11,13,19H,4,12H2,1-3H3,(H,23,25)/t13-,19-/m0/s1
• InChIKey: WYIFDXILXQWAFX-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)-3-methylpentanoate
• Synonyms: methyl N-({5-[(5-isoquinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.539328
• LogD (pH = 7.4): 2.5807047
• Log P: 2.5812707
• Molar Refractivity: 105.2939 cm^3
• Polarizability: 41.545403 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.38
• LOG S: -4.79
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 7