N-(3-hydroxybutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 697188
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1coc(n1)COc1ccc2c(c1)cccn2)O
• InChI: InChI=1S/C18H19N3O4/c1-12(22)6-8-20-18(23)16-10-25-17(21-16)11-24-14-4-5-15-13(9-14)3-2-7-19-15/h2-5,7,9-10,12,22H,6,8,11H2,1H3,(H,20,23)
• InChIKey: KTMVAKJGUZFDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxybutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxybutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(3-hydroxybutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90726775
• LogD (pH = 7.4): 0.95865333
• Log P: 0.9593596
• Molar Refractivity: 90.2711 cm^3
• Polarizability: 35.863094 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: 0.04
• LOG S: -3.03
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7