3-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4-dione

• ChemBase ID: 737060
• Molecular Formular: C14H15FN2O3
• Molecular Mass: 278.2789032
• Monoisotopic Mass: 278.10667057
• SMILES: N1(C(=O)NCCC1=O)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1C(=O)CCNC1=O
• InChI: InChI=1S/C14H15FN2O3/c15-11-5-3-10(4-6-11)12(18)2-1-9-17-13(19)7-8-16-14(17)20/h3-6H,1-2,7-9H2,(H,16,20)
• InChIKey: JSCOAWLFSHYNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4-dione
• Synonyms: 3-[4-(4-fluorophenyl)-4-oxobutyl]dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8643875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91106653
• LogD (pH = 7.4): 0.9110651
• Log P: 0.9110666
• Molar Refractivity: 70.2147 cm^3
• Polarizability: 26.562819 Å^3
• Polar Surface Area: 66.48 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: -0.11
• LOG S: -2.45
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5