N-[(2,5-dimethylphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase ID: 683052
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(NCc1cc(C)ccc1C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-13-3-4-14(2)16(11-13)12-22-18(23)9-10-21-19(24)15-5-7-17(20)8-6-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: POGJCIVOWHQNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• Synonyms: N-{3-[(2,5-dimethylbenzyl)amino]-3-oxopropyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.499223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0733092
• LogD (pH = 7.4): 3.0733094
• Log P: 3.0733094
• Molar Refractivity: 92.4474 cm^3
• Polarizability: 34.51653 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.46
• LOG S: -4.55
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6