ethyl 4-{[4-(3-methyl-4-oxopentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 521214
• Molecular Formular: C23H33N3O5
• Molecular Mass: 431.52522
• Monoisotopic Mass: 431.24202117
• SMILES: N1(C(=O)CC(C(=O)C)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC(C(=O)C)C
• InChI: InChI=1S/C23H33N3O5/c1-4-30-23(29)25-9-7-24(8-10-25)15-19-5-6-21-20(14-19)16-26(11-12-31-21)22(28)13-17(2)18(3)27/h5-6,14,17H,4,7-13,15-16H2,1-3H3
• InChIKey: XAXZSOXXJZHORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[4-(3-methyl-4-oxopentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[4-(3-methyl-4-oxopentanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{[4-(3-methyl-4-oxopentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.003344
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5262874
• LogD (pH = 7.4): 1.4573535
• Log P: 1.501325
• Molar Refractivity: 117.6212 cm^3
• Polarizability: 45.583256 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -2.8
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5