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

• ChemBase ID: 603412
• Molecular Formular: C12H15Cl2NO3
• Molecular Mass: 292.1584
• Monoisotopic Mass: 291.04289871
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C12H15Cl2NO3/c13-10-1-2-11(17)12(14)9(10)6-15-3-4-18-7-8(16)5-15/h1-2,8,16-17H,3-7H2
• InChIKey: YHBYBLQCOGOHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3849616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5668278
• LogD (pH = 7.4): 1.651127
• Log P: 1.7978027
• Molar Refractivity: 71.2282 cm^3
• Polarizability: 27.938965 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -1.74
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 2