N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-fluorobenzamide

• ChemBase ID: 331670
• Molecular Formular: C26H32FNO5
• Molecular Mass: 457.5343832
• Monoisotopic Mass: 457.22645135
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCC1OCCC1)OC)C1CCCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN(C(=O)c2cccc(c2)F)C2CCCC2)cc(c1OCC1CCCO1)OC
• InChI: InChI=1S/C26H32FNO5/c1-30-23-13-18(14-24(31-2)25(23)33-17-22-11-6-12-32-22)16-28(21-9-3-4-10-21)26(29)19-7-5-8-20(27)15-19/h5,7-8,13-15,21-22H,3-4,6,9-12,16-17H2,1-2H3
• InChIKey: ZUDPOQLQZFQVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-fluorobenzamide
• IUPAC Traditional name: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-fluorobenzamide
• Synonyms: N-cyclopentyl-N-[3,5-dimethoxy-4-(tetrahydro-2-furanylmethoxy)benzyl]-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.43869
• LogD (pH = 7.4): 4.43869
• Log P: 4.43869
• Molar Refractivity: 123.8163 cm^3
• Polarizability: 47.64463 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -5.12
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7