N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase ID: 844490
• Molecular Formular: C25H25FN2O3S
• Molecular Mass: 452.5410032
• Monoisotopic Mass: 452.15699189
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1cccc(c1)CN(C(=O)c1cccs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H25FN2O3S/c26-20-8-3-7-19(14-20)17-31-21-9-4-6-18(15-21)16-28(25(30)23-11-5-13-32-23)22-10-1-2-12-27-24(22)29/h3-9,11,13-15,22H,1-2,10,12,16-17H2,(H,27,29)/t22-/m0/s1
• InChIKey: RUKQIOSBODWRJT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• Synonyms: N-{3-[(3-fluorobenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5751357
• LogD (pH = 7.4): 4.5751357
• Log P: 4.5751357
• Molar Refractivity: 122.4153 cm^3
• Polarizability: 46.580166 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.74
• LOG S: -5.88
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7