N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-phenylazepane-1-carboxamide

• ChemBase ID: 773339
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CCC(c3ccccc3)CCC2)cccc1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C22H25N3O3/c26-21(23-19-10-4-5-11-20(19)25-15-16-28-22(25)27)24-13-6-9-18(12-14-24)17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,23,26)
• InChIKey: LMJRLLADVUAXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-phenylazepane-1-carboxamide
• IUPAC Traditional name: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-phenylazepane-1-carboxamide
• Synonyms: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-phenylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.590063
• LogD (pH = 7.4): 3.590056
• Log P: 3.5900633
• Molar Refractivity: 108.4112 cm^3
• Polarizability: 41.099365 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -5.05
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3