3-[(4-fluorophenyl)formamido]-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase ID: 636646
• Molecular Formular: C17H19FN2O2S
• Molecular Mass: 334.4083632
• Monoisotopic Mass: 334.11512708
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O2S/c1-12(11-15-3-2-10-23-15)20-16(21)8-9-19-17(22)13-4-6-14(18)7-5-13/h2-7,10,12H,8-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BVCNGDFFRFOBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• Synonyms: 4-fluoro-N-(3-{[1-methyl-2-(2-thienyl)ethyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6645842
• LogD (pH = 7.4): 2.6645844
• Log P: 2.6645844
• Molar Refractivity: 88.5391 cm^3
• Polarizability: 33.37272 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.66
• LOG S: -3.91
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7