5-ethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 557134
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H21N3O4S/c1-3-13-11-15(19-23-13)16(20)17-9-4-10-18-24(21,22)14-7-5-12(2)6-8-14/h5-8,11,18H,3-4,9-10H2,1-2H3,(H,17,20)
• InChIKey: UADWDYCBFWJGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.39973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7248456
• LogD (pH = 7.4): 1.7244656
• Log P: 1.7248504
• Molar Refractivity: 91.827 cm^3
• Polarizability: 34.991764 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -3.0
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7