N-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}acetamide

• ChemBase ID: 656426
• Molecular Formular: C19H31N3O4S
• Molecular Mass: 397.53214
• Monoisotopic Mass: 397.20352749
• SMILES: N1(CC(COc2c(cc(cc2)CNCCNC(=O)C)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCNC(=O)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H31N3O4S/c1-15(23)21-6-5-20-12-16-3-4-18(19(11-16)25-2)26-14-17(24)13-22-7-9-27-10-8-22/h3-4,11,17,20,24H,5-10,12-14H2,1-2H3,(H,21,23)
• InChIKey: XEVBIQIVJIOYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057264
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.151158
• LogD (pH = 7.4): -1.844172
• Log P: -0.012416745
• Molar Refractivity: 108.9677 cm^3
• Polarizability: 42.84332 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.54
• LOG S: -1.14
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 10