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

• ChemBase ID: 350180
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C27H30N4O5/c1-2-34-27(33)30-12-10-29(11-13-30)18-20-8-9-24-22(16-20)19-31(14-15-35-24)26(32)23-17-25(36-28-23)21-6-4-3-5-7-21/h3-9,16-17H,2,10-15,18-19H2,1H3
• InChIKey: IQLKARNLGKSNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0006297
• LogD (pH = 7.4): 2.9316778
• Log P: 2.9756472
• Molar Refractivity: 135.3565 cm^3
• Polarizability: 52.603954 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.41
• LOG S: -5.04
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 4