1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase ID: 504332
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCc2noc(c2)CC(C)C)cc1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1ccc(cc1)N1C(C)CCC1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)10-18-11-16(23-27-18)12-21-20(26)22-15-5-7-17(8-6-15)24-14(3)4-9-19(24)25/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H2,21,22,26)
• InChIKey: IFDLOYFLNJGGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-N'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.668849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.470602
• LogD (pH = 7.4): 2.4706028
• Log P: 2.470603
• Molar Refractivity: 104.1431 cm^3
• Polarizability: 38.90224 Å^3
• Polar Surface Area: 87.47 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: 2.31
• LOG S: -3.87
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6