N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 506004
• Molecular Formular: C18H16FN3O4
• Molecular Mass: 357.3357432
• Monoisotopic Mass: 357.11248423
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1oc(cc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H16FN3O4/c1-21-14(9-16(23)22(2)18(21)25)17(24)20-10-13-7-8-15(26-13)11-3-5-12(19)6-4-11/h3-9H,10H2,1-2H3,(H,20,24)
• InChIKey: FELPMJOYGYYWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1310692
• LogD (pH = 7.4): 1.1310686
• Log P: 1.1310693
• Molar Refractivity: 92.0205 cm^3
• Polarizability: 35.244137 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.66
• Polar Surface Area: 86.24 Å^2
• Rotatable Bonds: 4