1-(4-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 659911
• Molecular Formular: C24H34N2O3S
• Molecular Mass: 430.60336
• Monoisotopic Mass: 430.22901396
• SMILES: N1(CC(COc2c(cc(CN(Cc3ccccc3)CC)cc2)OC)O)CCSCC1
• Canonical SMILES: CCN(Cc1ccccc1)Cc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C24H34N2O3S/c1-3-25(16-20-7-5-4-6-8-20)17-21-9-10-23(24(15-21)28-2)29-19-22(27)18-26-11-13-30-14-12-26/h4-10,15,22,27H,3,11-14,16-19H2,1-2H3
• InChIKey: HPRCYYDINARDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(4-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-(4-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7960833
• LogD (pH = 7.4): 1.6249231
• Log P: 3.4300494
• Molar Refractivity: 126.23 cm^3
• Polarizability: 49.38481 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -3.0
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9