1-[(4-fluorophenyl)methyl]-4-(oxolan-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 775789
• Molecular Formular: C17H25FN2O
• Molecular Mass: 292.3916032
• Monoisotopic Mass: 292.19509165
• SMILES: N1(CC2COCC2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)CC1CCOC1
• InChI: InChI=1S/C17H25FN2O/c18-17-4-2-15(3-5-17)12-19-7-1-8-20(10-9-19)13-16-6-11-21-14-16/h2-5,16H,1,6-14H2
• InChIKey: OVXUUGWVALNVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(oxolan-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(oxolan-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-(tetrahydro-3-furanylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5432734
• LogD (pH = 7.4): -0.4984275
• Log P: 1.9831988
• Molar Refractivity: 84.3263 cm^3
• Polarizability: 32.518173 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: 1.72
• LOG S: -1.79
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4