3-(2-{[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 771307
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(c(nc(nc1)NCCN1C(=O)OCC1)c1ccc(cc1)C)c1cocc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCOC2=O)ncc1c1cocc1
• InChI: InChI=1S/C20H20N4O3/c1-14-2-4-15(5-3-14)18-17(16-6-10-26-13-16)12-22-19(23-18)21-7-8-24-9-11-27-20(24)25/h2-6,10,12-13H,7-9,11H2,1H3,(H,21,22,23)
• InChIKey: CZARQSSOHJQRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-{[5-(3-furyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -4.85
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.2233427
• LogD (pH = 7.4): 3.2285063
• Log P: 3.2285726
• Molar Refractivity: 102.262 cm^3
• Polarizability: 40.589466 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.118016
• H Acceptors: 4