1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

• ChemBase ID: 832896
• Molecular Formular: C15H16ClN5O4
• Molecular Mass: 365.77164
• Monoisotopic Mass: 365.0890817
• SMILES: n1c(onc1C)C(NC(=O)Nc1cc2c(OCC(=O)N2)c(c1)Cl)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C15H16ClN5O4/c1-3-10(14-17-7(2)21-25-14)20-15(23)18-8-4-9(16)13-11(5-8)19-12(22)6-24-13/h4-5,10H,3,6H2,1-2H3,(H,19,22)(H2,18,20,23)
• InChIKey: QJWLPTNBMRYQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• IUPAC Traditional name: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• Synonyms: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357251
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9249619
• LogD (pH = 7.4): 1.9249163
• Log P: 1.9249625
• Molar Refractivity: 92.2643 cm^3
• Polarizability: 33.435417 Å^3
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.65
• LOG S: -3.28
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 4