3-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 313405
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(NCC1ON=C(C1)CC)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C16H21N3O4S/c1-3-8-17-16(20)12-6-5-7-15(9-12)24(21,22)18-11-14-10-13(4-2)19-23-14/h3,5-7,9,14,18H,1,4,8,10-11H2,2H3,(H,17,20)
• InChIKey: RGSXDBJOPGMOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-3-({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.875417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6279348
• LogD (pH = 7.4): 1.6280559
• Log P: 1.6293589
• Molar Refractivity: 91.2176 cm^3
• Polarizability: 35.50942 Å^3
• Polar Surface Area: 96.86 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: 2.16
• LOG S: -3.61
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 7