2-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide

• ChemBase ID: 853645
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c12c(noc1CCN(C2)c1cc(C(=O)N)ccn1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H18N4O3/c1-25-14-4-2-3-12(9-14)18-15-11-23(8-6-16(15)26-22-18)17-10-13(19(20)24)5-7-21-17/h2-5,7,9-10H,6,8,11H2,1H3,(H2,20,24)
• InChIKey: ZYEFRUVVTVFVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide
• Synonyms: 2-[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8504095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9440061
• LogD (pH = 7.4): 2.0035083
• Log P: 2.004326
• Molar Refractivity: 98.3011 cm^3
• Polarizability: 37.16539 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.73
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4