2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 443631
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cn1ccc(=O)[nH]c1=O)CC
• InChI: InChI=1S/C18H21N3O4/c1-3-11-25-15-8-6-5-7-14(15)12-20(4-2)17(23)13-21-10-9-16(22)19-18(21)24/h3,5-10H,1,4,11-13H2,2H3,(H,19,22,24)
• InChIKey: JGSGULADOVXRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• Synonyms: N-[2-(allyloxy)benzyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1416132
• LogD (pH = 7.4): 1.1397101
• Log P: 1.1416376
• Molar Refractivity: 93.5533 cm^3
• Polarizability: 35.54176 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.08
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 8