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

• ChemBase ID: 561648
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: c12c(noc2CCN(C(=O)C2CN(CC2)C(C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C1CCN(C1)C(C)C
• InChI: InChI=1S/C20H23F2N3O2/c1-12(2)24-7-5-14(10-24)20(26)25-8-6-18-15(11-25)19(23-27-18)13-3-4-16(21)17(22)9-13/h3-4,9,12,14H,5-8,10-11H2,1-2H3
• InChIKey: YJEDTULWSOWMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine
• IUPAC Traditional name: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrolidine
• Synonyms: 3-(3,4-difluorophenyl)-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): -0.87009954
• LogD (pH = 7.4): 0.37584898
• Log P: 2.5270977
• Molar Refractivity: 98.9471 cm^3
• Polarizability: 38.136032 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: 2.03
• LOG S: -3.67
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3