2-[4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

• ChemBase ID: 390841
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C)C
• InChI: InChI=1S/C22H29NO3/c1-17(2)14-23-11-12-25-21-10-9-19(13-18(21)15-23)22(3,24)16-26-20-7-5-4-6-8-20/h4-10,13,17,24H,11-12,14-16H2,1-3H3
• InChIKey: AZIFVSPAFDQGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
• IUPAC Traditional name: 2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
• Synonyms: 2-(4-isobutyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-phenoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4010296
• LogD (pH = 7.4): 3.175141
• Log P: 4.046793
• Molar Refractivity: 104.5156 cm^3
• Polarizability: 41.108925 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -4.41
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5