N-methyl-3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}benzamide

• ChemBase ID: 358870
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: C(=O)(c1cc(C[C@H]2O[C@@H](CN3CCSCC3)CC2)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1
• InChI: InChI=1S/C18H26N2O2S/c1-19-18(21)15-4-2-3-14(11-15)12-16-5-6-17(22-16)13-20-7-9-23-10-8-20/h2-4,11,16-17H,5-10,12-13H2,1H3,(H,19,21)/t16-,17+/m0/s1
• InChIKey: LJORQMCMZIWRRH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}benzamide
• IUPAC Traditional name: N-methyl-3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}benzamide
• Synonyms: N-methyl-3-{[(2S*,5R*)-5-(thiomorpholin-4-ylmethyl)tetrahydrofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51965624
• LogD (pH = 7.4): 1.2544787
• Log P: 2.117135
• Molar Refractivity: 96.6158 cm^3
• Polarizability: 37.159595 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.78
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5