N-{[6-oxo-2-(phenoxymethyl)-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase ID: 644398
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: [nH]1c(=O)cc(nc1COc1ccccc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nc(COc2ccccc2)[nH]c(=O)c1
• InChI: InChI=1S/C14H15N3O3/c1-10(18)15-8-11-7-14(19)17-13(16-11)9-20-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3,(H,15,18)(H,16,17,19)
• InChIKey: JTYWIIIBLWXXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-oxo-2-(phenoxymethyl)-1,6-dihydropyrimidin-4-yl]methyl}acetamide
• IUPAC Traditional name: N-{[6-oxo-2-(phenoxymethyl)-1H-pyrimidin-4-yl]methyl}acetamide
• Synonyms: N-{[6-oxo-2-(phenoxymethyl)-1,6-dihydropyrimidin-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12518291
• LogD (pH = 7.4): -0.13511446
• Log P: -0.12505282
• Molar Refractivity: 73.7759 cm^3
• Polarizability: 27.938862 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.79
• LOG S: -1.83
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5