N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase ID: 554049
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: c1(C(=O)NCCC(=O)NCCC(=O)Nc2c(CC)cccc2)c(F)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-2-15-7-3-6-10-18(15)25-20(27)12-13-23-19(26)11-14-24-21(28)16-8-4-5-9-17(16)22/h3-10H,2,11-14H2,1H3,(H,23,26)(H,24,28)(H,25,27)
• InChIKey: UGASUZAKAGRUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-[(2-fluorophenyl)formamido]propanamide
• Synonyms: N-[3-({3-[(2-ethylphenyl)amino]-3-oxopropyl}amino)-3-oxopropyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207381
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4292815
• LogD (pH = 7.4): 2.429281
• Log P: 2.4292817
• Molar Refractivity: 106.4559 cm^3
• Polarizability: 39.508007 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.92
• LOG S: -3.65
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 9