1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 683829
• Molecular Formular: C16H17FN4O4S
• Molecular Mass: 380.3939832
• Monoisotopic Mass: 380.09545426
• SMILES: c12c(OCC(=O)N1)c(cc(NC(=O)N(Cc1nccs1)CCOC)c2)F
• Canonical SMILES: COCCN(C(=O)Nc1cc(F)c2c(c1)NC(=O)CO2)Cc1nccs1
• InChI: InChI=1S/C16H17FN4O4S/c1-24-4-3-21(8-14-18-2-5-26-14)16(23)19-10-6-11(17)15-12(7-10)20-13(22)9-25-15/h2,5-7H,3-4,8-9H2,1H3,(H,19,23)(H,20,22)
• InChIKey: QDAHYXFGNXUFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.255203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6580958
• LogD (pH = 7.4): 0.65822965
• Log P: 0.6582897
• Molar Refractivity: 94.5661 cm^3
• Polarizability: 34.661797 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.58
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6