1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea

• ChemBase ID: 543161
• Molecular Formular: C16H17ClN4O4
• Molecular Mass: 364.78358
• Monoisotopic Mass: 364.09383272
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)NCc2nocc2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NCc1ccon1
• InChI: InChI=1S/C16H17ClN4O4/c17-13-2-1-11(15(22)21-4-7-24-8-5-21)9-14(13)19-16(23)18-10-12-3-6-25-20-12/h1-3,6,9H,4-5,7-8,10H2,(H2,18,19,23)
• InChIKey: FWAWMBGJMPEJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
• Synonyms: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-(isoxazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.003606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9551135
• LogD (pH = 7.4): 0.9551035
• Log P: 0.95511377
• Molar Refractivity: 92.7779 cm^3
• Polarizability: 34.136166 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.7
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4