3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase ID: 432361
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C(=O)(N1CCCC1)Cc1ccc(NC(=O)NCC2ON=C(C2)CC)cc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-2-15-12-17(26-22-15)13-20-19(25)21-16-7-5-14(6-8-16)11-18(24)23-9-3-4-10-23/h5-8,17H,2-4,9-13H2,1H3,(H2,20,21,25)
• InChIKey: DNZNNFNOHDEBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC Traditional name: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.557114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7945886
• LogD (pH = 7.4): 1.8057377
• Log P: 1.8058821
• Molar Refractivity: 99.9258 cm^3
• Polarizability: 37.789326 Å^3
• Polar Surface Area: 83.03 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: 2.09
• LOG S: -3.6
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6