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

• ChemBase ID: 712314
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCCC1CCCCO1
• InChI: InChI=1S/C21H23N3O4/c25-21(23-10-8-16-5-1-2-11-26-16)19-13-28-20(24-19)14-27-17-6-7-18-15(12-17)4-3-9-22-18/h3-4,6-7,9,12-13,16H,1-2,5,8,10-11,14H2,(H,23,25)
• InChIKey: BPFLBUASUCSIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(oxan-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[2-(oxan-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(6-quinolinyloxy)methyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0439525
• LogD (pH = 7.4): 2.095338
• Log P: 2.0960443
• Molar Refractivity: 102.4157 cm^3
• Polarizability: 40.726307 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -4.95
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7