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

• ChemBase ID: 683908
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCc1cc(no1)CC(C)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C19H24N4O4/c1-4-23-16-6-5-13(9-17(16)26-11-18(23)24)21-19(25)20-10-15-8-14(22-27-15)7-12(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H2,20,21,25)
• InChIKey: WQLOXRVVFVYIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.264848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6758394
• LogD (pH = 7.4): 1.6758417
• Log P: 1.6758423
• Molar Refractivity: 101.4261 cm^3
• Polarizability: 37.772724 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: 2.52
• LOG S: -4.07
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6