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

• ChemBase ID: 411976
• Molecular Formular: C23H38N2O3S
• Molecular Mass: 422.62442
• Monoisotopic Mass: 422.26031409
• SMILES: N1(CC(COc2c(cc(CNC3CCCCCCC3)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNC2CCCCCCC2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C23H38N2O3S/c1-27-23-15-19(16-24-20-7-5-3-2-4-6-8-20)9-10-22(23)28-18-21(26)17-25-11-13-29-14-12-25/h9-10,15,20-21,24,26H,2-8,11-14,16-18H2,1H3
• InChIKey: UALKPXRSJWMGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.770057
• LogD (pH = 7.4): 0.6792717
• Log P: 3.6541283
• Molar Refractivity: 121.7903 cm^3
• Polarizability: 48.264156 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.32
• LOG S: -3.51
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8