{4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 593708
• Molecular Formular: C22H24FNO3
• Molecular Mass: 369.4292632
• Monoisotopic Mass: 369.17402185
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2c(OCC1)ccc(c2)CO)c1ccc(cc1)F
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FNO3/c1-21(2)14-22(21,17-4-6-18(23)7-5-17)20(26)24-9-10-27-19-8-3-15(13-25)11-16(19)12-24/h3-8,11,25H,9-10,12-14H2,1-2H3
• InChIKey: FPDQJGUJCBOEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: (4-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2443736
• LogD (pH = 7.4): 3.2443736
• Log P: 3.2443736
• Molar Refractivity: 101.4173 cm^3
• Polarizability: 39.033264 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.56
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3