3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine

• ChemBase ID: 500653
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c12c(noc2CCN(C(=O)C2CN(CC2)C(C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C1CCN(C1)C(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)23-8-6-15(11-23)20(25)24-9-7-18-17(12-24)19(22-26-18)14-4-3-5-16(21)10-14/h3-5,10,13,15H,6-9,11-12H2,1-2H3
• InChIKey: BZMPAGTXMAMCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine
• IUPAC Traditional name: 3-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrolidine
• Synonyms: 3-(3-fluorophenyl)-5-[(1-isopropylpyrrolidin-3-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0128002
• LogD (pH = 7.4): 0.23315227
• Log P: 2.3843956
• Molar Refractivity: 98.7307 cm^3
• Polarizability: 38.445736 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.68
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3