3-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 687753
• Molecular Formular: C20H31N3O5S
• Molecular Mass: 425.54224
• Monoisotopic Mass: 425.19844211
• SMILES: C1(=O)N(CCO1)CCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCN2CCOC2=O)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H31N3O5S/c1-26-19-12-16(13-21-4-5-23-6-9-27-20(23)25)2-3-18(19)28-15-17(24)14-22-7-10-29-11-8-22/h2-3,12,17,21,24H,4-11,13-15H2,1H3
• InChIKey: AJWMJDCPGOYFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-[2-({4-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}amino)ethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4914207
• LogD (pH = 7.4): -1.1946267
• Log P: 0.6590255
• Molar Refractivity: 113.519 cm^3
• Polarizability: 44.67049 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.26
• LOG S: -1.72
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 10