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

• ChemBase ID: 339567
• Molecular Formular: C18H20FN3O2S
• Molecular Mass: 361.4337032
• Monoisotopic Mass: 361.12602612
• SMILES: N1=C(CC(O1)CNC(=O)CCc1c(ncs1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CCc1scnc1C)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2S/c1-12-17(25-11-21-12)6-7-18(23)20-10-16-9-15(22-24-16)8-13-2-4-14(19)5-3-13/h2-5,11,16H,6-10H2,1H3,(H,20,23)
• InChIKey: GQEMSPFDVWTDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6905358
• LogD (pH = 7.4): 2.692223
• Log P: 2.6922445
• Molar Refractivity: 93.7021 cm^3
• Polarizability: 35.810318 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -4.66
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 7