4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methylimidazolidin-2-one

• ChemBase ID: 535900
• Molecular Formular: C17H23FN4O2
• Molecular Mass: 334.3885232
• Monoisotopic Mass: 334.18050422
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H23FN4O2/c1-20-12-15(19-17(20)24)16(23)22-8-2-7-21(9-10-22)11-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,19,24)
• InChIKey: QRAASPKKVDDMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methylimidazolidin-2-one
• IUPAC Traditional name: 4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methylimidazolidin-2-one
• Synonyms: 4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.536307
• LogD (pH = 7.4): -0.0037162106
• Log P: 0.24027288
• Molar Refractivity: 89.0537 cm^3
• Polarizability: 33.9112 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -2.45
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3