1-(3-methoxypropyl)-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase ID: 645258
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCOc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C25H28N2O5/c1-31-14-7-12-27-23(29)17-25(24(27)30,20-9-3-2-4-10-20)16-22(28)26-13-15-32-21-11-6-5-8-19(21)18-26/h2-6,8-11H,7,12-18H2,1H3
• InChIKey: YFJXRYCDGKVLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• Synonyms: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.6071
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6360066
• LogD (pH = 7.4): 1.6360066
• Log P: 1.6360066
• Molar Refractivity: 119.2463 cm^3
• Polarizability: 46.27182 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -4.08
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6