3-fluoro-2-methoxy-N-[1-(thiophen-2-yl)propyl]benzamide

• ChemBase ID: 423878
• Molecular Formular: C15H16FNO2S
• Molecular Mass: 293.3564432
• Monoisotopic Mass: 293.08857798
• SMILES: c1(C(=O)NC(c2sccc2)CC)c(c(F)ccc1)OC
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1cccc(c1OC)F
• InChI: InChI=1S/C15H16FNO2S/c1-3-12(13-8-5-9-20-13)17-15(18)10-6-4-7-11(16)14(10)19-2/h4-9,12H,3H2,1-2H3,(H,17,18)
• InChIKey: ZJXAGYMSTROQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-methoxy-N-[1-(thiophen-2-yl)propyl]benzamide
• IUPAC Traditional name: 3-fluoro-2-methoxy-N-[1-(thiophen-2-yl)propyl]benzamide
• Synonyms: 3-fluoro-2-methoxy-N-[1-(2-thienyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6090448
• LogD (pH = 7.4): 3.6090446
• Log P: 3.6090448
• Molar Refractivity: 77.158 cm^3
• Polarizability: 29.153103 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -4.39
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5