N-[2-(propan-2-yloxy)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 364412
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1noc(c1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H21N3O4/c1-13(2)24-10-9-21-19(23)16-11-15(26-22-16)12-25-17-7-3-5-14-6-4-8-20-18(14)17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)
• InChIKey: WUAVHKCQMLXNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yloxy)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2-isopropoxyethyl)-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1678913
• LogD (pH = 7.4): 2.1688044
• Log P: 2.168823
• Molar Refractivity: 96.1886 cm^3
• Polarizability: 37.783573 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -4.83
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7