3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

• ChemBase ID: 761153
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CCn1ccc(=O)[nH]c1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-2-20(12-6-9-15-7-4-3-5-8-15)17(23)11-14-21-13-10-16(22)19-18(21)24/h3-10,13H,2,11-12,14H2,1H3,(H,19,22,24)/b9-6+
• InChIKey: BRWWLRGBPYZVFL-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4149638
• LogD (pH = 7.4): 1.4131261
• Log P: 1.4149873
• Molar Refractivity: 92.9454 cm^3
• Polarizability: 34.920773 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -2.94
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 7