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

• ChemBase ID: 487036
• Molecular Formular: C24H24FNO2
• Molecular Mass: 377.4512632
• Monoisotopic Mass: 377.17910723
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C24H24FNO2/c25-22-8-4-7-19(13-22)16-26-11-12-28-24-10-9-20(15-21(24)17-26)23(27)14-18-5-2-1-3-6-18/h1-10,13,15,23,27H,11-12,14,16-17H2
• InChIKey: CVEOZQZVSBVYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3988283
• LogD (pH = 7.4): 4.651891
• Log P: 4.758173
• Molar Refractivity: 109.7776 cm^3
• Polarizability: 42.22108 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: 4.71
• LOG S: -4.84
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5