N-({2-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)furan-3-carboxamide

• ChemBase ID: 691471
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1cocc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc(CNC(=O)c2cocc2)cc(=O)[nH]1
• InChI: InChI=1S/C18H17N3O4/c1-24-15-4-2-12(3-5-15)8-16-20-14(9-17(22)21-16)10-19-18(23)13-6-7-25-11-13/h2-7,9,11H,8,10H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: YQRLZAGFDYWJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)furan-3-carboxamide
• IUPAC Traditional name: N-({2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-4-yl}methyl)furan-3-carboxamide
• Synonyms: N-{[2-(4-methoxybenzyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.203449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0290549
• LogD (pH = 7.4): 1.0231346
• Log P: 1.0291321
• Molar Refractivity: 92.1828 cm^3
• Polarizability: 34.19917 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -2.15
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 6