4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 320542
• Molecular Formular: C20H29FN4O
• Molecular Mass: 360.4688632
• Monoisotopic Mass: 360.23253979
• SMILES: N1(C(CN(Cc2nnc(o2)CC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1nnc(o1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O/c1-4-19-22-23-20(26-19)14-24-10-5-11-25(18(13-24)15(2)3)12-16-6-8-17(21)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
• InChIKey: QSECLFMFMSIZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• Synonyms: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24791957
• LogD (pH = 7.4): 1.4472442
• Log P: 2.8711739
• Molar Refractivity: 103.0798 cm^3
• Polarizability: 39.025223 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.49
• LOG S: -3.8
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6