3-{[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzonitrile

• ChemBase ID: 669492
• Molecular Formular: C24H22N2O2
• Molecular Mass: 370.44368
• Monoisotopic Mass: 370.16812795
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C24H22N2O2/c1-17-5-2-3-8-22(17)20-12-21-16-26(9-10-28-24(21)23(27)13-20)15-19-7-4-6-18(11-19)14-25/h2-8,11-13,27H,9-10,15-16H2,1H3
• InChIKey: KHGSIOYPLZPCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzonitrile
• Synonyms: 3-{[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.646537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6976955
• LogD (pH = 7.4): 4.9217105
• Log P: 5.023097
• Molar Refractivity: 111.5874 cm^3
• Polarizability: 43.96424 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -4.35
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3