1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 557254
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)CC)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ccnc1CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-4-25-12-10-23-20(25)15-24-11-9-21(27)26(19(14-24)16(2)3)13-17-5-7-18(22)8-6-17/h5-8,10,12,16,19H,4,9,11,13-15H2,1-3H3
• InChIKey: JGQGZFAYEBNKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5248106
• LogD (pH = 7.4): 2.6946535
• Log P: 2.804949
• Molar Refractivity: 105.2018 cm^3
• Polarizability: 40.40959 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -4.82
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6