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

• ChemBase ID: 827282
• Molecular Formular: C21H21FN4O3
• Molecular Mass: 396.4148432
• Monoisotopic Mass: 396.15976877
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O3/c22-15-5-3-4-14(10-15)11-16-12-17(29-25-16)13-23-20(27)8-9-26-19-7-2-1-6-18(19)24-21(26)28/h1-7,10,17H,8-9,11-13H2,(H,23,27)(H,24,28)
• InChIKey: AVZIABCANMGNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6178052
• LogD (pH = 7.4): 2.6194618
• Log P: 2.6194842
• Molar Refractivity: 105.8922 cm^3
• Polarizability: 39.697662 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -5.04
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 7