3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea

• ChemBase ID: 490801
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCc2c(onc2C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H22N4O4S/c1-11-15(12(2)24-19-11)8-5-9-17-16(21)18-13-6-4-7-14(10-13)20-25(3,22)23/h4,6-7,10,20H,5,8-9H2,1-3H3,(H2,17,18,21)
• InChIKey: HMAIWIWEPDCSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• Synonyms: N-{3-[({[3-(3,5-dimethylisoxazol-4-yl)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482452
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.62731147
• LogD (pH = 7.4): 0.6242373
• Log P: 0.62740576
• Molar Refractivity: 96.3294 cm^3
• Polarizability: 36.359783 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.8
• LOG S: -3.41
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6