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

• ChemBase ID: 327123
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc[nH]c1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1c[nH]cn1)C
• InChI: InChI=1S/C19H25FN4O/c1-14(2)18-12-23(11-17-9-21-13-22-17)8-7-19(25)24(18)10-15-3-5-16(20)6-4-15/h3-6,9,13-14,18H,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: ZBXDHWLGWPQRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75233173
• LogD (pH = 7.4): 2.0462031
• Log P: 2.2327704
• Molar Refractivity: 95.7073 cm^3
• Polarizability: 36.81145 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.33
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5