2-(cyclohex-1-en-1-yl)-1-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 498821
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CC(Oc2c(C1)cccc2)c1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C23H25NO2/c25-23(15-18-9-3-1-4-10-18)24-16-20-13-7-8-14-21(20)26-22(17-24)19-11-5-2-6-12-19/h2,5-9,11-14,22H,1,3-4,10,15-17H2
• InChIKey: RHPVJZGBBZUACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-1-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-1-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• Synonyms: 4-(1-cyclohexen-1-ylacetyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.493105
• LogD (pH = 7.4): 4.493105
• Log P: 4.493105
• Molar Refractivity: 104.2762 cm^3
• Polarizability: 40.379036 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.67
• LOG S: -5.68
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3