2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide

• ChemBase ID: 853252
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Cc1c2c(oc1)cc(cc2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N2O5S/c1-12-6-13(2)18-14(11-25-16(18)7-12)8-17(21)19-9-15-10-20(4-5-24-15)26(3,22)23/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,19,21)
• InChIKey: QCHAHVDOCXWAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• Synonyms: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.117268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.795538
• LogD (pH = 7.4): 0.795538
• Log P: 0.795538
• Molar Refractivity: 97.644 cm^3
• Polarizability: 39.470634 Å^3
• Polar Surface Area: 88.85 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: 1.17
• LOG S: -2.97
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4