(4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 768838
• Molecular Formular: C17H20ClNO3
• Molecular Mass: 321.7986
• Monoisotopic Mass: 321.11317119
• SMILES: c1(oc(cc1)CN1CC(COCC1)CO)c1c(Cl)cccc1
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClNO3/c18-16-4-2-1-3-15(16)17-6-5-14(22-17)10-19-7-8-21-12-13(9-19)11-20/h1-6,13,20H,7-12H2
• InChIKey: XWEPFZZCBZXEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1,4-oxazepan-6-yl)methanol
• Synonyms: (4-{[5-(2-chlorophenyl)-2-furyl]methyl}-1,4-oxazepan-6-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20560156
• LogD (pH = 7.4): 1.5616872
• Log P: 2.2913437
• Molar Refractivity: 86.7343 cm^3
• Polarizability: 35.01612 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -3.14
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 4