N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 717539
• Molecular Formular: C26H28FNO3S
• Molecular Mass: 453.5688232
• Monoisotopic Mass: 453.17739298
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1CCOc1cccc(c1)CN(C(=O)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C26H28FNO3S/c1-19-12-15-32-25(19)26(29)28(18-23-9-5-13-30-23)17-20-6-4-8-22(16-20)31-14-11-21-7-2-3-10-24(21)27/h2-4,6-8,10,12,15-16,23H,5,9,11,13-14,17-18H2,1H3
• InChIKey: PELZELCNTORHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.838768
• LogD (pH = 7.4): 5.838768
• Log P: 5.838768
• Molar Refractivity: 125.7754 cm^3
• Polarizability: 47.732174 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.96
• LOG S: -6.48
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9