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

• ChemBase ID: 362842
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: N1(CC(COc2c(CNCCNC(=O)C)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCNC(=O)C
• InChI: InChI=1S/C18H29N3O3S/c1-15(22)20-7-6-19-12-16-4-2-3-5-18(16)24-14-17(23)13-21-8-10-25-11-9-21/h2-5,17,19,23H,6-14H2,1H3,(H,20,22)
• InChIKey: JXSMSEKXFGHUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064165
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.8452387
• LogD (pH = 7.4): -1.4057475
• Log P: 0.14525452
• Molar Refractivity: 102.5045 cm^3
• Polarizability: 40.31576 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.8
• LOG S: -1.08
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 10