1-[(3-fluorophenyl)methyl]-4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 373650
• Molecular Formular: C20H29FN4O
• Molecular Mass: 360.4688632
• Monoisotopic Mass: 360.23253979
• SMILES: n1c(onc1CCC(C)C)CN1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H29FN4O/c1-16(2)7-8-19-22-20(26-23-19)15-25-10-4-9-24(11-12-25)14-17-5-3-6-18(21)13-17/h3,5-6,13,16H,4,7-12,14-15H2,1-2H3
• InChIKey: DMSABLUFLROPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-(3-fluorobenzyl)-4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5947007
• LogD (pH = 7.4): 3.3565764
• Log P: 3.9745913
• Molar Refractivity: 103.2902 cm^3
• Polarizability: 39.02488 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.89
• LOG S: -2.23
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6