N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase ID: 632178
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc2cc(oc2cc1)C)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N2O5S/c1-11-7-13-8-12(3-4-15(13)23-11)16(19)17-9-14-10-18(5-6-22-14)24(2,20)21/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,17,19)
• InChIKey: XCPVITKHALELOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.011908983
• LogD (pH = 7.4): -0.011908827
• Log P: -0.01190881
• Molar Refractivity: 88.6599 cm^3
• Polarizability: 35.672115 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.17
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3