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

• ChemBase ID: 461000
• Molecular Formular: C19H22FN3O4
• Molecular Mass: 375.3940832
• Monoisotopic Mass: 375.15943442
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H22FN3O4/c1-22-15(11-16(24)23(2)18(22)26)17(25)21-12-19(6-8-27-9-7-19)13-4-3-5-14(20)10-13/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,25)
• InChIKey: JWARNSSLHHIYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7127144
• LogD (pH = 7.4): 0.7127147
• Log P: 0.7127147
• Molar Refractivity: 97.7899 cm^3
• Polarizability: 36.651535 Å^3
• Polar Surface Area: 78.95 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: 1.44
• LOG S: -3.17
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4