methyl 6-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate

• ChemBase ID: 379950
• Molecular Formular: C20H16FN3O4
• Molecular Mass: 381.3571432
• Monoisotopic Mass: 381.11248423
• SMILES: c12c(noc2CCN(C1)C(=O)c1ncc(C(=O)OC)cc1)c1c(F)cccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H16FN3O4/c1-27-20(26)12-6-7-16(22-10-12)19(25)24-9-8-17-14(11-24)18(23-28-17)13-4-2-3-5-15(13)21/h2-7,10H,8-9,11H2,1H3
• InChIKey: DVLMQVLPDUDRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate
• Synonyms: methyl 6-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.438877
• LogD (pH = 7.4): 2.4388773
• Log P: 2.4388773
• Molar Refractivity: 98.7589 cm^3
• Polarizability: 37.72952 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.04
• LOG S: -3.94
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 3