N-cyclopentyl-2-fluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase ID: 860256
• Molecular Formular: C25H26FNO3S
• Molecular Mass: 439.5422432
• Monoisotopic Mass: 439.16174292
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1ccccc1F)C1CCCC1
• InChI: InChI=1S/C25H26FNO3S/c1-29-23-13-12-18(15-24(23)30-17-20-9-6-14-31-20)16-27(19-7-2-3-8-19)25(28)21-10-4-5-11-22(21)26/h4-6,9-15,19H,2-3,7-8,16-17H2,1H3
• InChIKey: NQMQRVXXLHWFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-fluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC Traditional name: N-cyclopentyl-2-fluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzamide
• Synonyms: N-cyclopentyl-2-fluoro-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.815127
• LogD (pH = 7.4): 5.815127
• Log P: 5.815127
• Molar Refractivity: 120.6009 cm^3
• Polarizability: 46.019646 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.55
• LOG S: -6.25
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7