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

• ChemBase ID: 439405
• Molecular Formular: C26H31N3O5
• Molecular Mass: 465.54144
• Monoisotopic Mass: 465.22637111
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C26H31N3O5/c1-2-32-26(31)28-11-9-27(10-12-28)17-19-7-8-22-21(15-19)18-29(13-14-33-22)25(30)24-16-20-5-3-4-6-23(20)34-24/h3-8,15,24H,2,9-14,16-18H2,1H3
• InChIKey: IWBMDSLSPFONBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631584
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5975637
• LogD (pH = 7.4): 2.5286276
• Log P: 2.572599
• Molar Refractivity: 127.6193 cm^3
• Polarizability: 49.51097 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.65
• LOG S: -3.6
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3