3-fluoro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 503411
• Molecular Formular: C25H25FN2O3
• Molecular Mass: 420.4760032
• Monoisotopic Mass: 420.18492089
• SMILES: N(C(=O)c1cc(F)ccc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C25H25FN2O3/c26-22-7-4-6-21(14-22)25(29)28(16-23-8-1-2-11-27-23)15-19-5-3-9-24(13-19)31-18-20-10-12-30-17-20/h1-9,11,13-14,20H,10,12,15-18H2
• InChIKey: QJGHZTICORXIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-fluoro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-fluoro-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5701299
• LogD (pH = 7.4): 3.5875623
• Log P: 3.5877895
• Molar Refractivity: 116.7492 cm^3
• Polarizability: 44.631203 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -5.67
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8