3-[(2-fluorophenyl)formamido]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propanamide

• ChemBase ID: 660712
• Molecular Formular: C19H18FN3O4
• Molecular Mass: 371.3623232
• Monoisotopic Mass: 371.12813429
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H18FN3O4/c1-26-12-6-7-16-15(10-12)23-18(27-16)11-22-17(24)8-9-21-19(25)13-4-2-3-5-14(13)20/h2-7,10H,8-9,11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: LKEJXGOUHRVHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propanamide
• Synonyms: 2-fluoro-N-(3-{[(5-methoxy-1,3-benzoxazol-2-yl)methyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.045602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3085803
• LogD (pH = 7.4): 1.3085728
• Log P: 1.3085815
• Molar Refractivity: 94.8203 cm^3
• Polarizability: 37.049133 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.34
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7