N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 383600
• Molecular Formular: C15H16FN3O4
• Molecular Mass: 321.3036432
• Monoisotopic Mass: 321.11248423
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NC(c1cc(c(cc1)O)F)C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C15H16FN3O4/c1-8(9-3-4-12(20)11(16)5-9)18-13(21)6-10-7-17-15(23)19(2)14(10)22/h3-5,7-8,20H,6H2,1-2H3,(H,17,23)(H,18,21)
• InChIKey: IYSPBEORSMNXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.392302
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2846287
• LogD (pH = 7.4): 0.24338803
• Log P: 0.28518066
• Molar Refractivity: 79.4371 cm^3
• Polarizability: 29.979942 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -1.56
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 4