3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 612222
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: N1c2c(OCC1=O)cc(NC(=O)NCC1ON=C(C1)CC)cc2
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C15H18N4O4/c1-2-9-5-11(23-19-9)7-16-15(21)17-10-3-4-12-13(6-10)22-8-14(20)18-12/h3-4,6,11H,2,5,7-8H2,1H3,(H,18,20)(H2,16,17,21)
• InChIKey: VKRBWNNGPQXMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.662211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.899006
• LogD (pH = 7.4): 0.9032181
• Log P: 0.90329486
• Molar Refractivity: 84.2287 cm^3
• Polarizability: 31.16248 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.59
• LOG S: -2.02
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 4