N-[4-(2-carbamoylethyl)-2-fluorophenyl]-2-phenylbutanamide

• ChemBase ID: 438324
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: C(=O)(Nc1c(cc(cc1)CCC(=O)N)F)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)Nc1ccc(cc1F)CCC(=O)N
• InChI: InChI=1S/C19H21FN2O2/c1-2-15(14-6-4-3-5-7-14)19(24)22-17-10-8-13(12-16(17)20)9-11-18(21)23/h3-8,10,12,15H,2,9,11H2,1H3,(H2,21,23)(H,22,24)
• InChIKey: DJKMRJAUBGAZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-carbamoylethyl)-2-fluorophenyl]-2-phenylbutanamide
• IUPAC Traditional name: N-[4-(2-carbamoylethyl)-2-fluorophenyl]-2-phenylbutanamide
• Synonyms: N-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-2-phenylbutanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 2
• Log P: 2.0
• LOG S: -3.3

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.742029
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.450927
• LogD (pH = 7.4): 3.4509084
• Log P: 3.4509273
• Molar Refractivity: 92.7656 cm^3
• Polarizability: 34.870647 Å^3
• Polar Surface Area: 72.19 Å^2