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

• ChemBase ID: 496828
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCCc1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-21(24-11-8-16-5-1-2-9-22-16)19-13-28-20(25-19)14-27-17-6-7-18-15(12-17)4-3-10-23-18/h1-7,9-10,12-13H,8,11,14H2,(H,24,26)
• InChIKey: VVCHLZXQUZEXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9021236
• LogD (pH = 7.4): 1.9969211
• Log P: 1.9982122
• Molar Refractivity: 101.3275 cm^3
• Polarizability: 40.24373 Å^3
• Polar Surface Area: 90.14 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: 2.18
• LOG S: -5.02
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7