(4-{4-[(2-fluorophenyl)methoxy]benzoyl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 518949
• Molecular Formular: C20H22FNO4
• Molecular Mass: 359.3913832
• Monoisotopic Mass: 359.15328641
• SMILES: N1(C(=O)c2ccc(OCc3c(F)cccc3)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(cc1)OCc1ccccc1F
• InChI: InChI=1S/C20H22FNO4/c21-19-4-2-1-3-17(19)14-26-18-7-5-16(6-8-18)20(24)22-9-10-25-13-15(11-22)12-23/h1-8,15,23H,9-14H2
• InChIKey: JNTPGIRDBGLZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{4-[(2-fluorophenyl)methoxy]benzoyl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{4-[(2-fluorophenyl)methoxy]benzoyl}-1,4-oxazepan-6-yl)methanol
• Synonyms: (4-{4-[(2-fluorobenzyl)oxy]benzoyl}-1,4-oxazepan-6-yl)methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 36.592865 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.357725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1259253
• LogD (pH = 7.4): 2.1259253
• Log P: 2.1259253
• Molar Refractivity: 96.1462 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.19