N-[3-(4-fluorophenyl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 463189
• Molecular Formular: C18H20FNO2S
• Molecular Mass: 333.4203032
• Monoisotopic Mass: 333.11987811
• SMILES: s1c(C(=O)NCCCc2ccc(F)cc2)ccc1C1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CCCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H20FNO2S/c19-14-7-5-13(6-8-14)3-1-11-20-18(21)17-10-9-16(23-17)15-4-2-12-22-15/h5-10,15H,1-4,11-12H2,(H,20,21)
• InChIKey: ZKAOLJXJXBHFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[3-(4-fluorophenyl)propyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.889375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0346293
• LogD (pH = 7.4): 4.034629
• Log P: 4.0346293
• Molar Refractivity: 89.6704 cm^3
• Polarizability: 33.96292 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.34
• LOG S: -4.48
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6