{4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase ID: 583700
• Molecular Formular: C12H16Cl2N2O2
• Molecular Mass: 291.17364
• Monoisotopic Mass: 290.05888312
• SMILES: c1(CN2CC(COCC2)CO)c(Cl)cncc1Cl
• Canonical SMILES: OCC1COCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C12H16Cl2N2O2/c13-11-3-15-4-12(14)10(11)6-16-1-2-18-8-9(5-16)7-17/h3-4,9,17H,1-2,5-8H2
• InChIKey: WBCBAOMNWOOMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC Traditional name: {4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-oxazepan-6-yl}methanol
• Synonyms: {4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36088184
• LogD (pH = 7.4): 1.0294513
• Log P: 1.0502429
• Molar Refractivity: 71.9776 cm^3
• Polarizability: 28.278856 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -1.78
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3