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

• ChemBase ID: 500135
• Molecular Formular: C21H17FN2O4
• Molecular Mass: 380.3690832
• Monoisotopic Mass: 380.11723525
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc2c(OCCO2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H17FN2O4/c22-15-3-1-2-13(10-15)20-16-12-24(7-6-17(16)28-23-20)21(25)14-4-5-18-19(11-14)27-9-8-26-18/h1-5,10-11H,6-9,12H2
• InChIKey: YZOJDHFFQUFMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-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): 2.7803547
• LogD (pH = 7.4): 2.780355
• Log P: 2.780355
• Molar Refractivity: 100.2199 cm^3
• Polarizability: 38.4729 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.27
• LOG S: -4.1
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 2