N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 316547
• Molecular Formular: C16H16FN3O2S
• Molecular Mass: 333.3805432
• Monoisotopic Mass: 333.09472599
• SMILES: c1(nc(sc1)C)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H16FN3O2S/c1-10-19-15(9-23-10)16(21)18-8-14-7-13(20-22-14)6-11-3-2-4-12(17)5-11/h2-5,9,14H,6-8H2,1H3,(H,18,21)
• InChIKey: PNGCHVRQKQYHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5115998
• LogD (pH = 7.4): 2.512603
• Log P: 2.512616
• Molar Refractivity: 84.5888 cm^3
• Polarizability: 31.964556 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -5.05
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 5