3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]propanamide

• ChemBase ID: 851952
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1oc(cc1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1ccc(o1)c1ccccc1
• InChI: InChI=1S/C18H17N3O4/c22-16(8-10-21-11-9-17(23)20-18(21)24)19-12-14-6-7-15(25-14)13-4-2-1-3-5-13/h1-7,9,11H,8,10,12H2,(H,19,22)(H,20,23,24)
• InChIKey: ZOHMEPOUOQPYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(5-phenyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8520373
• LogD (pH = 7.4): 0.85019934
• Log P: 0.8520608
• Molar Refractivity: 90.3861 cm^3
• Polarizability: 35.537094 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.27
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 6