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

• ChemBase ID: 866001
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)N(Cc2cc(no2)C(C)C)C)cc1
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H25N5O3/c1-13(2)17-11-16(27-21-17)12-23(4)18(25)20-14-5-7-15(8-6-14)24-10-9-22(3)19(24)26/h5-8,11,13H,9-10,12H2,1-4H3,(H,20,25)
• InChIKey: BNPUDCDPNABSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC Traditional name: 3-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• Synonyms: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7527304
• LogD (pH = 7.4): 1.7527324
• Log P: 1.7527328
• Molar Refractivity: 103.5961 cm^3
• Polarizability: 38.214043 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -3.0
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5