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

• ChemBase ID: 666733
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCc1n(c(nc1)SC)C)cc2)C)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C17H21N5O3S/c1-10-15(23)22(3)13-7-11(5-6-14(13)25-10)20-16(24)18-8-12-9-19-17(26-4)21(12)2/h5-7,9-10H,8H2,1-4H3,(H2,18,20,24)
• InChIKey: OQWQDLOTVHLPRQ-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-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• Synonyms: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2827511
• LogD (pH = 7.4): 1.3760725
• Log P: 1.3774326
• Molar Refractivity: 101.4451 cm^3
• Polarizability: 37.978382 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -3.08
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4