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

• ChemBase ID: 859588
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCc1n(cnc1)CC(C)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H25N5O3/c1-4-24-16-6-5-14(7-17(16)27-11-18(24)25)22-19(26)21-9-15-8-20-12-23(15)10-13(2)3/h5-8,12-13H,4,9-11H2,1-3H3,(H2,21,22,26)
• InChIKey: VFBAKUJWVHWLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 38.57611 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.269533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6221147
• LogD (pH = 7.4): 1.0648103
• Log P: 1.0973123
• Molar Refractivity: 103.2118 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -3.42