3-{[(4-fluorophenyl)methyl]amino}-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase ID: 853529
• Molecular Formular: C20H25FN2O2
• Molecular Mass: 344.4231032
• Monoisotopic Mass: 344.19000627
• SMILES: C(=O)(c1cc(NCc2ccc(F)cc2)ccc1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1cccc(c1)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN2O2/c1-15(2)25-12-4-11-22-20(24)17-5-3-6-19(13-17)23-14-16-7-9-18(21)10-8-16/h3,5-10,13,15,23H,4,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: DZAWRXHIWOQCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]amino}-N-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]amino}-N-(3-isopropoxypropyl)benzamide
• Synonyms: 3-[(4-fluorobenzyl)amino]-N-(3-isopropoxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1720376
• LogD (pH = 7.4): 3.1738594
• Log P: 3.1738825
• Molar Refractivity: 100.1322 cm^3
• Polarizability: 37.12718 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.51
• LOG S: -4.71
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 9