3-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 579879
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1CC(c2ncon2)CCC1)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC(C1)c1nocn1
• InChI: InChI=1S/C17H20N4O4S/c1-2-8-18-17(22)13-5-3-7-15(10-13)26(23,24)21-9-4-6-14(11-21)16-19-12-25-20-16/h2-3,5,7,10,12,14H,1,4,6,8-9,11H2,(H,18,22)
• InChIKey: FMTQHALYHWFRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-ylsulfonyl]-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-3-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5254173
• LogD (pH = 7.4): 1.5254173
• Log P: 1.5254174
• Molar Refractivity: 98.0298 cm^3
• Polarizability: 36.990437 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -3.0
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5