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

• ChemBase ID: 719674
• Molecular Formular: C15H17ClN6O3
• Molecular Mass: 364.78688
• Monoisotopic Mass: 364.10506611
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCc1n(cnn1)CCC)Cl
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C15H17ClN6O3/c1-2-3-22-8-18-21-12(22)6-17-15(24)19-9-4-10(16)14-11(5-9)20-13(23)7-25-14/h4-5,8H,2-3,6-7H2,1H3,(H,20,23)(H2,17,19,24)
• InChIKey: BBXOEAPZIWJAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357464
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3081048
• LogD (pH = 7.4): 0.30817682
• Log P: 0.3082238
• Molar Refractivity: 95.3462 cm^3
• Polarizability: 34.20181 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.46
• LOG S: -3.11
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5