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

• ChemBase ID: 843531
• Molecular Formular: C17H19FN2O2S
• Molecular Mass: 334.4083632
• Monoisotopic Mass: 334.11512708
• SMILES: c1(C(=O)NCCC(=O)NC(c2sccc2)CC)c(F)cccc1
• Canonical SMILES: CCC(c1cccs1)NC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H19FN2O2S/c1-2-14(15-8-5-11-23-15)20-16(21)9-10-19-17(22)12-6-3-4-7-13(12)18/h3-8,11,14H,2,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: MKRLFBSXFVNNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[1-(thiophen-2-yl)propyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[1-(thiophen-2-yl)propyl]propanamide
• Synonyms: 2-fluoro-N-(3-oxo-3-{[1-(2-thienyl)propyl]amino}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.962172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8984454
• LogD (pH = 7.4): 2.8984444
• Log P: 2.8984456
• Molar Refractivity: 88.1977 cm^3
• Polarizability: 33.374397 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: 2.59
• LOG S: -3.85
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7