1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase ID: 515868
• Molecular Formular: C15H19N7O3S
• Molecular Mass: 377.42146
• Monoisotopic Mass: 377.1270085
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCSc1n(nnn1)C)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N7O3S/c1-9-13(23)21(2)11-8-10(4-5-12(11)25-9)17-14(24)16-6-7-26-15-18-19-20-22(15)3/h4-5,8-9H,6-7H2,1-3H3,(H2,16,17,24)
• InChIKey: PCLACBVXLQXWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• Synonyms: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.854744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5492536
• LogD (pH = 7.4): 0.54925346
• Log P: 0.54925364
• Molar Refractivity: 110.8723 cm^3
• Polarizability: 36.32385 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.05
• LOG S: -2.85
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5