3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase ID: 371367
• Molecular Formular: C25H27ClN2O5
• Molecular Mass: 470.94528
• Monoisotopic Mass: 470.16084965
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1Cc2c(OCC1)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCOc2c(C1)cc(Cl)cc2)c1ccccc1
• InChI: InChI=1S/C25H27ClN2O5/c1-32-12-5-10-28-23(30)16-25(24(28)31,19-6-3-2-4-7-19)15-22(29)27-11-13-33-21-9-8-20(26)14-18(21)17-27/h2-4,6-9,14H,5,10-13,15-17H2,1H3
• InChIKey: UDALEIYHOYMFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• Synonyms: 3-[2-(7-chloro-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): 2.2400513
• LogD (pH = 7.4): 2.2400513
• Log P: 2.2400513
• Molar Refractivity: 124.0511 cm^3
• Polarizability: 48.161198 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: 3.16
• LOG S: -4.83
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6