N-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-3-carboxamide

• ChemBase ID: 407052
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H22N4O4/c1-2-22-20(26)15-7-9-25(11-15)21(27)18-12-29-19(24-18)13-28-16-5-6-17-14(10-16)4-3-8-23-17/h3-6,8,10,12,15H,2,7,9,11,13H2,1H3,(H,22,26)
• InChIKey: QNKOPPNQKYKCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.902502
• LogD (pH = 7.4): 0.95389336
• Log P: 0.9545938
• Molar Refractivity: 104.6857 cm^3
• Polarizability: 41.254265 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.96
• LOG S: -2.57
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6