N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 785013
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)C2NCC=C2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C1C=CCN1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C18H16N4O3/c1-24-14-7-6-11(18-22-16-15(25-18)5-3-9-20-16)10-13(14)21-17(23)12-4-2-8-19-12/h2-7,9-10,12,19H,8H2,1H3,(H,21,23)
• InChIKey: DIUXVNUHKFDFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.653357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3286232
• LogD (pH = 7.4): 0.26042497
• Log P: 1.6081045
• Molar Refractivity: 104.796 cm^3
• Polarizability: 36.02321 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.9
• LOG S: -2.42
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 4