N-(3-hydroxybutyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 347596
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1coc(n1)COc1cccc2c1ccnc2)O
• InChI: InChI=1S/C18H19N3O4/c1-12(22)5-8-20-18(23)15-10-25-17(21-15)11-24-16-4-2-3-13-9-19-7-6-14(13)16/h2-4,6-7,9-10,12,22H,5,8,11H2,1H3,(H,20,23)
• InChIKey: SWNOQLGHLJTMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxybutyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxybutyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(3-hydroxybutyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5318617
• LogD (pH = 7.4): 0.5729471
• Log P: 0.5735093
• Molar Refractivity: 90.6431 cm^3
• Polarizability: 35.862427 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.26
• LOG S: -2.78
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7