1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}azepan-4-ol

• ChemBase ID: 794636
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1(c(cc(OCc2ccccc2)cc1)OC)CN1CCC(O)CCC1
• Canonical SMILES: COc1cc(OCc2ccccc2)ccc1CN1CCCC(CC1)O
• InChI: InChI=1S/C21H27NO3/c1-24-21-14-20(25-16-17-6-3-2-4-7-17)10-9-18(21)15-22-12-5-8-19(23)11-13-22/h2-4,6-7,9-10,14,19,23H,5,8,11-13,15-16H2,1H3
• InChIKey: YPFHMCSJJWSNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}azepan-4-ol
• IUPAC Traditional name: 1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}azepan-4-ol
• Synonyms: 1-[4-(benzyloxy)-2-methoxybenzyl]azepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2184305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42883658
• LogD (pH = 7.4): 2.1997666
• Log P: 3.1591954
• Molar Refractivity: 100.5086 cm^3
• Polarizability: 39.26624 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.02
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6