3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase ID: 691636
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: n1c(NC(=O)NCCN2C(=O)OCCC2)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)Cc1ccccc1)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H20N6O3/c23-15(17-7-9-22-8-4-10-25-16(22)24)19-14-18-13(20-21-14)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H3,17,18,19,20,21,23)
• InChIKey: HSMHDTPLJIAIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC Traditional name: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• Synonyms: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5822453
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7560127
• LogD (pH = 7.4): 1.5480797
• Log P: 1.7594913
• Molar Refractivity: 92.9858 cm^3
• Polarizability: 34.0941 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.26
• LOG S: -3.64
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 6