1-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 620642
• Molecular Formular: C17H25Cl2NO3
• Molecular Mass: 362.2913
• Monoisotopic Mass: 361.12114903
• SMILES: c1(c(cc(cc1Cl)CN1CCC(O)(CO)CCC1)Cl)OC(C)C
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cc(Cl)c(c(c1)Cl)OC(C)C
• InChI: InChI=1S/C17H25Cl2NO3/c1-12(2)23-16-14(18)8-13(9-15(16)19)10-20-6-3-4-17(22,11-21)5-7-20/h8-9,12,21-22H,3-7,10-11H2,1-2H3
• InChIKey: ONXGPSKDWHEMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-[(3,5-dichloro-4-isopropoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-(3,5-dichloro-4-isopropoxybenzyl)-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2165722
• LogD (pH = 7.4): 2.6360989
• Log P: 2.8075325
• Molar Refractivity: 94.3917 cm^3
• Polarizability: 37.107513 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -2.96
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5