1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 593535
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCCn1nncc1)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H20N6O3/c1-2-22-13-5-4-12(10-14(13)25-11-15(22)23)19-16(24)17-6-3-8-21-9-7-18-20-21/h4-5,7,9-10H,2-3,6,8,11H2,1H3,(H2,17,19,24)
• InChIKey: ZWEFAFBPPZEHQV-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-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[3-(1,2,3-triazol-1-yl)propyl]urea
• Synonyms: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.308745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.011986077
• LogD (pH = 7.4): 0.011993086
• Log P: 0.011993691
• Molar Refractivity: 103.3408 cm^3
• Polarizability: 34.142303 Å^3
• Polar Surface Area: 101.38 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: 0.93
• LOG S: -2.5
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6