N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 641934
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2cc3oc(nc3cc2)C)CCCC1)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-12-19-15-7-6-13(11-16(15)24-12)17(21)18-9-8-14-5-3-4-10-20(14)25(2,22)23/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,18,21)
• InChIKey: NVSYPGQSNRUCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-methyl-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22791103
• LogD (pH = 7.4): 0.227917
• Log P: 0.2279171
• Molar Refractivity: 93.7078 cm^3
• Polarizability: 37.768105 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -3.0
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4