5-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase ID: 752354
• Molecular Formular: C17H21FN4O3
• Molecular Mass: 348.3720432
• Monoisotopic Mass: 348.15976877
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O3/c18-12-2-4-13(5-3-12)21-8-1-9-22(11-10-21)15(23)7-6-14-16(24)20-17(25)19-14/h2-5,14H,1,6-11H2,(H2,19,20,24,25)
• InChIKey: MIIWHSVEDOLBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32293245
• LogD (pH = 7.4): 0.34392136
• Log P: 0.34670404
• Molar Refractivity: 89.5764 cm^3
• Polarizability: 33.674473 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.11
• LOG S: -3.14
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4