3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase ID: 423484
• Molecular Formular: C16H22FNO3S
• Molecular Mass: 327.4141832
• Monoisotopic Mass: 327.13044279
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO3S/c17-15-3-1-13(2-4-15)12-22-8-5-16(20)18-6-7-21-11-14(9-18)10-19/h1-4,14,19H,5-12H2
• InChIKey: XBXMFBADVQEIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• Synonyms: (4-{3-[(4-fluorobenzyl)thio]propanoyl}-1,4-oxazepan-6-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3837874
• LogD (pH = 7.4): 1.3837875
• Log P: 1.3837875
• Molar Refractivity: 86.1429 cm^3
• Polarizability: 33.294834 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -2.94
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6