methyl (2R)-2-({2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate

• ChemBase ID: 514198
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H17N3O5/c1-11(18(23)24-2)20-17(22)14-9-26-16(21-14)10-25-15-5-3-4-12-8-19-7-6-13(12)15/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m1/s1
• InChIKey: JIAJEFGLJAQIEQ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-({2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate
• IUPAC Traditional name: methyl (2R)-2-({2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate
• Synonyms: methyl N-({2-[(5-isoquinolinyloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2729025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9380706
• LogD (pH = 7.4): 0.9791567
• Log P: 0.97971815
• Molar Refractivity: 90.4142 cm^3
• Polarizability: 36.03461 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.91
• LOG S: -3.92
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 6