N-(1,3-dihydroxypropan-2-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 545726
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1coc(n1)COc1cccc2c1nccc2)CO
• InChI: InChI=1S/C17H17N3O5/c21-7-12(8-22)19-17(23)13-9-25-15(20-13)10-24-14-5-1-3-11-4-2-6-18-16(11)14/h1-6,9,12,21-22H,7-8,10H2,(H,19,23)
• InChIKey: ADVXTQJXVAIJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxypropan-2-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(1,3-dihydroxypropan-2-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.278191
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.14843482
• LogD (pH = 7.4): -0.14752686
• Log P: -0.14751011
• Molar Refractivity: 86.9494 cm^3
• Polarizability: 34.67956 Å^3
• Polar Surface Area: 117.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.78
• LOG S: -2.35
• Polar Surface Area: 117.71 Å^2
• Rotatable Bonds: 7