N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide

• ChemBase ID: 865650
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: N1(C(=O)CC(NC(=O)C2=Cc3c(OC=C2)cccc3)C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C23H22N2O3/c26-22-15-20(16-25(22)12-10-17-6-2-1-3-7-17)24-23(27)19-11-13-28-21-9-5-4-8-18(21)14-19/h1-9,11,13-14,20H,10,12,15-16H2,(H,24,27)
• InChIKey: FGBZREVLSQECLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
• Synonyms: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5859265
• LogD (pH = 7.4): 2.585927
• Log P: 2.585927
• Molar Refractivity: 108.429 cm^3
• Polarizability: 41.402416 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.91
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5