1-[(2,6-dichloro-3-hydroxyphenyl)methyl]azepan-4-ol

• ChemBase ID: 335014
• Molecular Formular: C13H17Cl2NO2
• Molecular Mass: 290.18558
• Monoisotopic Mass: 289.06363415
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(O)CCC1
• Canonical SMILES: OC1CCCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C13H17Cl2NO2/c14-11-3-4-12(18)13(15)10(11)8-16-6-1-2-9(17)5-7-16/h3-4,9,17-18H,1-2,5-8H2
• InChIKey: XWWHOSZMHVTGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichloro-3-hydroxyphenyl)methyl]azepan-4-ol
• IUPAC Traditional name: 1-[(2,6-dichloro-3-hydroxyphenyl)methyl]azepan-4-ol
• Synonyms: 1-(2,6-dichloro-3-hydroxybenzyl)azepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.516494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2639345
• LogD (pH = 7.4): 2.2265708
• Log P: 2.2550123
• Molar Refractivity: 74.5601 cm^3
• Polarizability: 29.033304 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -1.56
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2