3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 359143
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(C(c2nocc2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C16H22N4O4S/c1-4-10-17-25(22,23)14-7-5-13(6-8-14)18-16(21)20(3)12(2)15-9-11-24-19-15/h5-9,11-12,17H,4,10H2,1-3H3,(H,18,21)
• InChIKey: UXTADJCIPRJWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea
• Synonyms: 4-({[(1-isoxazol-3-ylethyl)(methyl)amino]carbonyl}amino)-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7730467
• LogD (pH = 7.4): 1.7724377
• Log P: 1.7730546
• Molar Refractivity: 95.7446 cm^3
• Polarizability: 36.477608 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -3.12
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 6