2-(4-cyclobutyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-phenoxypropan-2-ol

• ChemBase ID: 773004
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: N1(Cc2cc(C(COc3ccccc3)(O)C)ccc2OCC1)C1CCC1
• Canonical SMILES: CC(c1ccc2c(c1)CN(CCO2)C1CCC1)(COc1ccccc1)O
• InChI: InChI=1S/C22H27NO3/c1-22(24,16-26-20-8-3-2-4-9-20)18-10-11-21-17(14-18)15-23(12-13-25-21)19-6-5-7-19/h2-4,8-11,14,19,24H,5-7,12-13,15-16H2,1H3
• InChIKey: SWIOUJHPPCIQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4039173
• LogD (pH = 7.4): 3.1418676
• Log P: 3.7126231
• Molar Refractivity: 102.5836 cm^3
• Polarizability: 40.375366 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -4.39
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5