3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 775049
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(N1C(c2noc(c2)C)CCCC1)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C19H23N3O4S/c1-3-10-20-19(23)15-7-6-8-16(13-15)27(24,25)22-11-5-4-9-18(22)17-12-14(2)26-21-17/h3,6-8,12-13,18H,1,4-5,9-11H2,2H3,(H,20,23)
• InChIKey: GXCNCHNEDYLRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-ylsulfonyl]-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-3-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2645679
• LogD (pH = 7.4): 2.264569
• Log P: 2.264569
• Molar Refractivity: 103.7165 cm^3
• Polarizability: 39.58185 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.89
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5