1-{4-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase ID: 522932
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C25H27NO3/c1-28-24-10-6-5-9-21(24)17-26-13-14-29-25-12-11-20(16-22(25)18-26)23(27)15-19-7-3-2-4-8-19/h2-12,16,23,27H,13-15,17-18H2,1H3
• InChIKey: MLYFKRHRRKGQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
• Synonyms: 1-[4-(2-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9193528
• LogD (pH = 7.4): 4.3034286
• Log P: 4.4578
• Molar Refractivity: 116.0244 cm^3
• Polarizability: 45.110302 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: 4.49
• LOG S: -4.47
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5