3-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 477974
• Molecular Formular: C17H21FN4O3
• Molecular Mass: 348.3720432
• Monoisotopic Mass: 348.15976877
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C17H21FN4O3/c18-13-2-4-14(5-3-13)20-8-1-9-21(11-10-20)16(24)12-22-15(23)6-7-19-17(22)25/h2-5H,1,6-12H2,(H,19,25)
• InChIKey: CLJGSAXMBVBDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.445253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.046025865
• LogD (pH = 7.4): 0.069455184
• Log P: 0.069762625
• Molar Refractivity: 89.9728 cm^3
• Polarizability: 33.674473 Å^3
• Polar Surface Area: 72.96 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: -0.7
• LOG S: -2.45
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3