N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 518693
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: N1=C(CC(O1)CNC(=O)CCc1cn(nc1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-23-12-14(10-21-23)4-7-18(24)20-11-17-9-16(22-25-17)8-13-2-5-15(19)6-3-13/h2-3,5-6,10,12,17H,4,7-9,11H2,1H3,(H,20,24)
• InChIKey: OYILKYIKKWCJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9913225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1952863
• LogD (pH = 7.4): 2.1974742
• Log P: 2.1975021
• Molar Refractivity: 102.8675 cm^3
• Polarizability: 34.821915 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -4.56
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 7