1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 829841
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(on1)C1CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H27FN4O2/c1-14(2)18-12-25(13-19-23-21(28-24-19)16-5-6-16)10-9-20(27)26(18)11-15-3-7-17(22)8-4-15/h3-4,7-8,14,16,18H,5-6,9-13H2,1-2H3
• InChIKey: DWEJCRFQJDFMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.083051
• LogD (pH = 7.4): 3.48867
• Log P: 3.497311
• Molar Refractivity: 105.2414 cm^3
• Polarizability: 39.85743 Å^3
• Polar Surface Area: 62.47 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: 2.75
• LOG S: -4.37
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6