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

• ChemBase ID: 413917
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: C(=O)(c1cc(C[C@H]2O[C@@H](CN3CCSCC3)CC2)ccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1)C
• InChI: InChI=1S/C19H28N2O2S/c1-20(2)19(22)16-5-3-4-15(12-16)13-17-6-7-18(23-17)14-21-8-10-24-11-9-21/h3-5,12,17-18H,6-11,13-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: DLDOSZTYCTYPSU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2958687
• LogD (pH = 7.4): 1.478266
• Log P: 2.340811
• Molar Refractivity: 101.5125 cm^3
• Polarizability: 39.0012 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.92
• LOG S: -2.53
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5