5-(furan-2-ylmethyl)-5-[3-oxo-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propyl]pyrrolidin-2-one

• ChemBase ID: 758491
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCOc2c(C1)cccc2)Cc1ccco1
• InChI: InChI=1S/C21H24N2O4/c24-19-7-9-21(22-19,14-17-5-3-12-26-17)10-8-20(25)23-11-13-27-18-6-2-1-4-16(18)15-23/h1-6,12H,7-11,13-15H2,(H,22,24)
• InChIKey: UMCDRBUNJHQCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-ylmethyl)-5-[3-oxo-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-(furan-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-[3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]-5-(2-furylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2879494
• LogD (pH = 7.4): 1.2879494
• Log P: 1.2879497
• Molar Refractivity: 99.948 cm^3
• Polarizability: 38.694275 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.87
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5