N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide

• ChemBase ID: 692035
• Molecular Formular: C28H35FN2O3
• Molecular Mass: 466.5875032
• Monoisotopic Mass: 466.26317121
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCCc1ccccc1F)C1CCCCC1
• InChI: InChI=1S/C28H35FN2O3/c29-25-14-5-4-10-22(25)16-18-34-24-13-8-9-21(19-24)20-31(26-15-6-7-17-30-27(26)32)28(33)23-11-2-1-3-12-23/h4-5,8-10,13-14,19,23,26H,1-3,6-7,11-12,15-18,20H2,(H,30,32)/t26-/m0/s1
• InChIKey: SYEWTVHUVAPVEX-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
• Synonyms: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2102423
• LogD (pH = 7.4): 5.210243
• Log P: 5.210243
• Molar Refractivity: 130.8121 cm^3
• Polarizability: 50.597813 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.75
• LOG S: -6.11
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8