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

• ChemBase ID: 539802
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: N1(Cc2cc(OCc3c(F)cccc3)c(cc2)OC)CCC(N)CCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1F)CN1CCCC(CC1)N
• InChI: InChI=1S/C21H27FN2O2/c1-25-20-9-8-16(14-24-11-4-6-18(23)10-12-24)13-21(20)26-15-17-5-2-3-7-19(17)22/h2-3,5,7-9,13,18H,4,6,10-12,14-15,23H2,1H3
• InChIKey: HGMSNAFXRCTNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1087766
• LogD (pH = 7.4): -0.07938238
• Log P: 3.1950157
• Molar Refractivity: 102.3825 cm^3
• Polarizability: 39.813908 Å^3
• Polar Surface Area: 47.72 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: 3.24
• LOG S: -3.57
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 6