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

• ChemBase ID: 643073
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(NC(C)C)c1cc(C[C@H]2O[C@@H](CN3CCOCC3)CC2)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCOCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)21-20(23)17-5-3-4-16(12-17)13-18-6-7-19(25-18)14-22-8-10-24-11-9-22/h3-5,12,15,18-19H,6-11,13-14H2,1-2H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: GPCKHJYKQZZNNY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.3108587
• Molar Refractivity: 99.4976 cm^3
• Polarizability: 38.473755 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.113281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79315376
• LogD (pH = 7.4): 2.162836

供应商提供(Chembridge)

• Log P: 2.23
• LOG S: -3.63
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1