4-{[(2R,5S)-5-[(3-ethoxyphenyl)methyl]oxolan-2-yl]methyl}morpholine

• ChemBase ID: 622053
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: O1[C@@H](CN2CCOCC2)CC[C@H]1Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCOCC1
• InChI: InChI=1S/C18H27NO3/c1-2-21-16-5-3-4-15(12-16)13-17-6-7-18(22-17)14-19-8-10-20-11-9-19/h3-5,12,17-18H,2,6-11,13-14H2,1H3/t17-,18+/m0/s1
• InChIKey: ZCZYKOFLZOUAGT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,5S)-5-[(3-ethoxyphenyl)methyl]oxolan-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[(2R,5S)-5-[(3-ethoxyphenyl)methyl]oxolan-2-yl]methyl}morpholine
• Synonyms: 4-{[(2R*,5S*)-5-(3-ethoxybenzyl)tetrahydrofuran-2-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1385599
• LogD (pH = 7.4): 2.5124497
• Log P: 2.662296
• Molar Refractivity: 87.5669 cm^3
• Polarizability: 34.476505 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.08
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6