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

• ChemBase ID: 333830
• Molecular Formular: C21H25F2NO2
• Molecular Mass: 361.4255064
• Monoisotopic Mass: 361.18533549
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)Cc1cc(cc(c1)F)F
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)Cc1cc(F)cc(c1)F)O)C
• InChI: InChI=1S/C21H25F2NO2/c1-14(2)7-20(25)16-3-4-21-17(10-16)13-24(5-6-26-21)12-15-8-18(22)11-19(23)9-15/h3-4,8-11,14,20,25H,5-7,12-13H2,1-2H3
• InChIKey: OGZFTSDJJAQRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3,5-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• IUPAC Traditional name: 1-{4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• Synonyms: 1-[4-(3,5-difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7004826
• LogD (pH = 7.4): 4.470649
• Log P: 4.4986587
• Molar Refractivity: 99.0486 cm^3
• Polarizability: 37.893597 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: 4.74
• LOG S: -4.57
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4