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

• ChemBase ID: 357690
• Molecular Formular: C21H19FN2O4
• Molecular Mass: 382.3849632
• Monoisotopic Mass: 382.13288532
• SMILES: c12c(noc2CCN(C(=O)c2c(c(OC)ccc2)OC)C1)c1cc(F)ccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C21H19FN2O4/c1-26-18-8-4-7-15(20(18)27-2)21(25)24-10-9-17-16(12-24)19(23-28-17)13-5-3-6-14(22)11-13/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: IIYDOHMTCXZSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dimethoxybenzoyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-(2,3-dimethoxybenzoyl)-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-(2,3-dimethoxybenzoyl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9518797
• LogD (pH = 7.4): 2.95188
• Log P: 2.95188
• Molar Refractivity: 102.1889 cm^3
• Polarizability: 39.19545 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -4.17
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4