3-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase ID: 611663
• Molecular Formular: C18H15F2N3O3
• Molecular Mass: 359.3268064
• Monoisotopic Mass: 359.1081478
• SMILES: c12c(noc2CCN(C1)C(=O)NCc1occc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)NCc1ccco1
• InChI: InChI=1S/C18H15F2N3O3/c19-14-4-3-11(8-15(14)20)17-13-10-23(6-5-16(13)26-22-17)18(24)21-9-12-2-1-7-25-12/h1-4,7-8H,5-6,9-10H2,(H,21,24)
• InChIKey: VOMSNZOTYUDNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• Synonyms: 3-(3,4-difluorophenyl)-N-(2-furylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.949676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2306
• LogD (pH = 7.4): 2.2305992
• Log P: 2.2306004
• Molar Refractivity: 89.3853 cm^3
• Polarizability: 33.96898 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -5.02
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 3