3-fluoro-5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]benzonitrile

• ChemBase ID: 831136
• Molecular Formular: C14H15FN2O3
• Molecular Mass: 278.2789032
• Monoisotopic Mass: 278.10667057
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C14H15FN2O3/c15-13-4-10(6-16)3-12(5-13)14(19)17-1-2-20-9-11(7-17)8-18/h3-5,11,18H,1-2,7-9H2
• InChIKey: ZMXMMTFUBPIRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]benzonitrile
• IUPAC Traditional name: 3-fluoro-5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]benzonitrile
• Synonyms: 3-fluoro-5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41521963
• LogD (pH = 7.4): 0.41521975
• Log P: 0.41521975
• Molar Refractivity: 70.792 cm^3
• Polarizability: 26.39563 Å^3
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.0
• LOG S: -1.95
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 2