N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 705091
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c2OCCc2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N2O5S/c1-23(19,20)17-6-8-21-12(10-17)9-16-15(18)13-4-2-3-11-5-7-22-14(11)13/h2-4,12H,5-10H2,1H3,(H,16,18)
• InChIKey: LCVPQXRRWYLKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.149539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48837638
• LogD (pH = 7.4): -0.48837635
• Log P: -0.4883763
• Molar Refractivity: 84.4419 cm^3
• Polarizability: 33.15036 Å^3
• Polar Surface Area: 84.94 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: -0.06
• LOG S: -2.94
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3