4-(4-fluorophenyl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 335198
• Molecular Formular: C32H31FN2O4
• Molecular Mass: 526.5979432
• Monoisotopic Mass: 526.2267857
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)F)cc1)(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)c1ccc(cc1)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C32H31FN2O4/c1-37-30-13-4-23(17-31(30)39-22-25-14-16-38-21-25)19-35(20-24-3-2-15-34-18-24)32(36)28-7-5-26(6-8-28)27-9-11-29(33)12-10-27/h2-13,15,17-18,25H,14,16,19-22H2,1H3
• InChIKey: LKSJJKTZSIEUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-fluorophenyl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4'-fluoro-N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.92362
• LogD (pH = 7.4): 4.9948626
• Log P: 4.9958715
• Molar Refractivity: 148.8708 cm^3
• Polarizability: 58.084156 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.97
• LOG S: -6.4
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9