N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase ID: 786662
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: N(C1CC1)(C(=O)CCNC(=O)c1c(F)cccc1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)CCNC(=O)c1ccccc1F)C1CC1
• InChI: InChI=1S/C22H25FN2O3/c1-2-28-18-7-5-6-16(14-18)15-25(17-10-11-17)21(26)12-13-24-22(27)19-8-3-4-9-20(19)23/h3-9,14,17H,2,10-13,15H2,1H3,(H,24,27)
• InChIKey: ZDZJUWAFLNTFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• Synonyms: N-{3-[cyclopropyl(3-ethoxybenzyl)amino]-3-oxopropyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.934844
• LogD (pH = 7.4): 2.9348435
• Log P: 2.934844
• Molar Refractivity: 105.6847 cm^3
• Polarizability: 40.154907 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.67
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9