7-(cyclohex-1-en-1-yl)-4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 865865
• Molecular Formular: C17H23NO
• Molecular Mass: 257.37062
• Monoisotopic Mass: 257.17796436
• SMILES: c12cc(C3=CCCCC3)ccc1OCCN(C2)CC
• Canonical SMILES: CCN1CCOc2c(C1)cc(cc2)C1=CCCCC1
• InChI: InChI=1S/C17H23NO/c1-2-18-10-11-19-17-9-8-15(12-16(17)13-18)14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3
• InChIKey: OQTFBGACRBGLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclohex-1-en-1-yl)-4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(cyclohex-1-en-1-yl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-cyclohexen-1-yl)-4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4385102
• LogD (pH = 7.4): 3.1851804
• Log P: 3.7903974
• Molar Refractivity: 80.8851 cm^3
• Polarizability: 31.19599 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.61
• LOG S: -3.48
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1