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

• ChemBase ID: 509876
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C21H27NO2/c1-16(2)14-22-10-11-24-21-9-8-18(13-19(21)15-22)20(23)12-17-6-4-3-5-7-17/h3-9,13,16,20,23H,10-12,14-15H2,1-2H3
• InChIKey: BLVKSVLIYHMKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4132141
• LogD (pH = 7.4): 3.1847012
• Log P: 4.135301
• Molar Refractivity: 98.6928 cm^3
• Polarizability: 38.530903 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -3.93
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4