(2S)-2-(hydroxymethyl)-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 855003
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)N2[C@H](CO)CCC2)c(cc1)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc(ccc1OC)c1nc2c(o1)cccn2
• InChI: InChI=1S/C19H20N4O4/c1-26-15-7-6-12(18-22-17-16(27-18)5-2-8-20-17)10-14(15)21-19(25)23-9-3-4-13(23)11-24/h2,5-8,10,13,24H,3-4,9,11H2,1H3,(H,21,25)/t13-/m0/s1
• InChIKey: DBEYXGJAMWPSPL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.692055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4212751
• LogD (pH = 7.4): 1.421255
• Log P: 1.421276
• Molar Refractivity: 110.5404 cm^3
• Polarizability: 38.35282 Å^3
• Polar Surface Area: 100.72 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: 1.23
• LOG S: -2.94
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 4