1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase ID: 791598
• Molecular Formular: C16H18ClN5O4
• Molecular Mass: 379.79822
• Monoisotopic Mass: 379.10473176
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCc1n(cnc1)CCOC)Cl
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C16H18ClN5O4/c1-25-3-2-22-9-18-6-11(22)7-19-16(24)20-10-4-12(17)15-13(5-10)21-14(23)8-26-15/h4-6,9H,2-3,7-8H2,1H3,(H,21,23)(H2,19,20,24)
• InChIKey: AVTBYFRJPHTUAR-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-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}urea
• Synonyms: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357546
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2827266
• LogD (pH = 7.4): 0.15772946
• Log P: 0.18920429
• Molar Refractivity: 97.4514 cm^3
• Polarizability: 35.77042 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.23
• LOG S: -3.48
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 6