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

• ChemBase ID: 347767
• Molecular Formular: C16H19N5O5
• Molecular Mass: 361.35256
• Monoisotopic Mass: 361.13861873
• SMILES: N1(c2cc(NC(=O)NCCOc3nonc3C)ccc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N5O5/c1-3-21-12-8-11(4-5-13(12)25-9-14(21)22)18-16(23)17-6-7-24-15-10(2)19-26-20-15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,17,18,23)
• InChIKey: TVBWFGXOEPWCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.851093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.06205145
• LogD (pH = 7.4): 0.062051304
• Log P: 0.06205145
• Molar Refractivity: 92.9538 cm^3
• Polarizability: 34.027275 Å^3
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.13
• LOG S: -2.8
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6