1-({2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)azepan-4-ol

• ChemBase ID: 550075
• Molecular Formular: C21H26FNO3
• Molecular Mass: 359.4344432
• Monoisotopic Mass: 359.18967192
• SMILES: c1(c(OCc2cc(F)ccc2)c(OC)ccc1)CN1CCC(O)CCC1
• Canonical SMILES: COc1cccc(c1OCc1cccc(c1)F)CN1CCCC(CC1)O
• InChI: InChI=1S/C21H26FNO3/c1-25-20-9-3-6-17(14-23-11-4-8-19(24)10-12-23)21(20)26-15-16-5-2-7-18(22)13-16/h2-3,5-7,9,13,19,24H,4,8,10-12,14-15H2,1H3
• InChIKey: YCZDBNUVEXMQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)azepan-4-ol
• IUPAC Traditional name: 1-({2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)azepan-4-ol
• Synonyms: 1-{2-[(3-fluorobenzyl)oxy]-3-methoxybenzyl}azepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2184305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6343998
• LogD (pH = 7.4): 2.4082131
• Log P: 3.3018973
• Molar Refractivity: 100.725 cm^3
• Polarizability: 38.91059 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: 2.82
• LOG S: -3.22
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6