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

• ChemBase ID: 415186
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: C(=O)(c1cc(C[C@H]2O[C@@H](CN3CCSCC3)CC2)ccc1)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1
• InChI: InChI=1S/C19H28N2O2S/c1-2-20-19(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,2,6-11,13-14H2,1H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: PWOHLKUJRUAZMF-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16283384
• LogD (pH = 7.4): 1.6113011
• Log P: 2.473943
• Molar Refractivity: 101.3644 cm^3
• Polarizability: 39.001373 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.34
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6