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

• ChemBase ID: 760248
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)N2C(CCO)CCC2)c(cc1)OC
• Canonical SMILES: OCCC1CCCN1C(=O)Nc1cc(ccc1OC)c1nc2c(o1)cccn2
• InChI: InChI=1S/C20H22N4O4/c1-27-16-7-6-13(19-23-18-17(28-19)5-2-9-21-18)12-15(16)22-20(26)24-10-3-4-14(24)8-11-25/h2,5-7,9,12,14,25H,3-4,8,10-11H2,1H3,(H,22,26)
• InChIKey: PXMDQSHXTYATME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.701192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4812349
• LogD (pH = 7.4): 1.4812151
• Log P: 1.4812357
• Molar Refractivity: 115.4058 cm^3
• Polarizability: 40.189976 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.59
• LOG S: -3.35
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 5