1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

• ChemBase ID: 438623
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCCN1C(=O)CCC1)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H24N4O4/c1-2-22-14-7-6-13(11-15(14)26-12-17(22)24)20-18(25)19-8-4-10-21-9-3-5-16(21)23/h6-7,11H,2-5,8-10,12H2,1H3,(H2,19,20,25)
• InChIKey: SUCMBQGTQDVKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• IUPAC Traditional name: 1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• Synonyms: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.308809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36416966
• LogD (pH = 7.4): -0.36417007
• Log P: -0.36416957
• Molar Refractivity: 97.177 cm^3
• Polarizability: 36.448257 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.61
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6