1-(thiomorpholin-4-yl)-3-{2-[({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 378844
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: n1(ncnc1)c1c(CNCc2c(OCC(CN3CCSCC3)O)cccc2)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCc1ccccc1n1cncn1
• InChI: InChI=1S/C23H29N5O2S/c29-21(15-27-9-11-31-12-10-27)16-30-23-8-4-2-6-20(23)14-24-13-19-5-1-3-7-22(19)28-18-25-17-26-28/h1-8,17-18,21,24,29H,9-16H2
• InChIKey: MXOCHQDFWPYYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiomorpholin-4-yl)-3-{2-[({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(thiomorpholin-4-yl)-3-{2-[({[2-(1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(4-thiomorpholinyl)-3-[2-({[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078962
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8668497
• LogD (pH = 7.4): 0.5256874
• Log P: 2.2471638
• Molar Refractivity: 127.2593 cm^3
• Polarizability: 49.370953 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.14
• LOG S: -2.84
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 10