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

• ChemBase ID: 566460
• Molecular Formular: C14H19N5O5
• Molecular Mass: 337.33116
• Monoisotopic Mass: 337.13861873
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)CC
• InChI: InChI=1S/C14H19N5O5/c1-4-18(6-11-15-10(8-23-3)17-24-11)12(20)7-19-5-9(2)13(21)16-14(19)22/h5H,4,6-8H2,1-3H3,(H,16,21,22)
• InChIKey: SEEDQVNVKDVMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.44999364
• LogD (pH = 7.4): -0.45105672
• Log P: -0.44998005
• Molar Refractivity: 83.3054 cm^3
• Polarizability: 31.114046 Å^3
• Polar Surface Area: 117.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.45
• LOG S: -1.73
• Polar Surface Area: 123.32 Å^2
• Rotatable Bonds: 7