N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 666141
• Molecular Formular: C12H15N5O5
• Molecular Mass: 309.278
• Monoisotopic Mass: 309.10731861
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCCOc1nonc1C
• InChI: InChI=1S/C12H15N5O5/c1-6-8(10(19)15-12(20)14-6)5-9(18)13-3-4-21-11-7(2)16-22-17-11/h3-5H2,1-2H3,(H,13,18)(H2,14,15,19,20)
• InChIKey: RHWJMKXHBJBXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• Synonyms: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937994
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7579005
• LogD (pH = 7.4): -1.759127
• Log P: -1.7578849
• Molar Refractivity: 74.9586 cm^3
• Polarizability: 27.413141 Å^3
• Polar Surface Area: 135.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.43
• LOG S: -2.4
• Polar Surface Area: 142.97 Å^2
• Rotatable Bonds: 6