({4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase ID: 354572
• Molecular Formular: C16H25FN2O
• Molecular Mass: 280.3809032
• Monoisotopic Mass: 280.19509165
• SMILES: c1(CN2CC(CN(C)C)COCC2)c(ccc(c1)C)F
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc(C)ccc1F)C
• InChI: InChI=1S/C16H25FN2O/c1-13-4-5-16(17)15(8-13)11-19-6-7-20-12-14(10-19)9-18(2)3/h4-5,8,14H,6-7,9-12H2,1-3H3
• InChIKey: XSJLMOBHDPNQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• Synonyms: 1-[4-(2-fluoro-5-methylbenzyl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8258015
• LogD (pH = 7.4): 0.18035813
• Log P: 2.4246957
• Molar Refractivity: 81.5093 cm^3
• Polarizability: 31.327452 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -2.63
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4