3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase ID: 595835
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)NCCCc2c(onc2C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O4/c1-12-14(13(2)26-21-12)6-5-9-19-17(23)20-15-7-3-4-8-16(15)22-10-11-25-18(22)24/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,19,20,23)
• InChIKey: QSZWPTNGITXJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• Synonyms: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.279769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8037549
• LogD (pH = 7.4): 1.8038031
• Log P: 1.8038092
• Molar Refractivity: 97.2797 cm^3
• Polarizability: 35.88359 Å^3
• Polar Surface Area: 96.7 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: 2.15
• LOG S: -3.65
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6