3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase ID: 641381
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1c(onc1C)C)N
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O4S/c1-11-15(12(2)23-19-11)7-8-16(20)18-10-9-13-3-5-14(6-4-13)24(17,21)22/h3-6H,7-10H2,1-2H3,(H,18,20)(H2,17,21,22)
• InChIKey: HODCVPNRTDZZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(3,5-dimethylisoxazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78687704
• LogD (pH = 7.4): 0.78636074
• Log P: 0.7869382
• Molar Refractivity: 91.3942 cm^3
• Polarizability: 35.183296 Å^3
• Polar Surface Area: 115.29 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: 0.14
• LOG S: -3.19
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 7