3-(4-phenoxybutyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 497665
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)NCCC1=O)CCCCOc1ccccc1
• Canonical SMILES: O=C1CCNC(=O)N1CCCCOc1ccccc1
• InChI: InChI=1S/C14H18N2O3/c17-13-8-9-15-14(18)16(13)10-4-5-11-19-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,15,18)
• InChIKey: IVJQRHKCVVWCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenoxybutyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-(4-phenoxybutyl)-1,3-diazinane-2,4-dione
• Synonyms: 3-(4-phenoxybutyl)dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2318404
• LogD (pH = 7.4): 1.2318399
• Log P: 1.2318404
• Molar Refractivity: 70.7044 cm^3
• Polarizability: 27.44392 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -1.58
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6