5-({4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 620908
• Molecular Formular: C19H24FN5O3
• Molecular Mass: 389.4239632
• Monoisotopic Mass: 389.18631787
• SMILES: c1(nc(on1)CN1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C19H24FN5O3/c1-12(2)15-10-24(11-16-22-19(18(21)27)23-28-16)8-7-17(26)25(15)9-13-3-5-14(20)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H2,21,27)
• InChIKey: IIXYWRYWZVJTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-({4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1798128
• LogD (pH = 7.4): 1.7317247
• Log P: 1.746172
• Molar Refractivity: 101.9571 cm^3
• Polarizability: 38.06905 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -3.64
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6