3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(5-methanesulfonamido-2-methylphenyl)urea

• ChemBase ID: 826653
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2ON=C(C2)CC)c(cc1)C)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O4S/c1-4-11-7-13(23-18-11)9-16-15(20)17-14-8-12(6-5-10(14)2)19-24(3,21)22/h5-6,8,13,19H,4,7,9H2,1-3H3,(H2,16,17,20)
• InChIKey: WWZQSICOSANMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• IUPAC Traditional name: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• Synonyms: N-{3-[({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}carbonyl)amino]-4-methylphenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.026634
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9983701
• LogD (pH = 7.4): 1.0074508
• Log P: 1.0084873
• Molar Refractivity: 91.186 cm^3
• Polarizability: 35.236366 Å^3
• Polar Surface Area: 108.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.17
• LOG S: -3.64
• Polar Surface Area: 108.89 Å^2
• Rotatable Bonds: 5