1-[2-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 571499
• Molecular Formular: C24H30FN3O2S
• Molecular Mass: 443.5773032
• Monoisotopic Mass: 443.20427644
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1c(OCC(CN2CCSCC2)O)cccc1)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C24H30FN3O2S/c1-27(15-21-13-19-12-20(25)6-7-23(19)26-21)14-18-4-2-3-5-24(18)30-17-22(29)16-28-8-10-31-11-9-28/h2-7,12-13,22,26,29H,8-11,14-17H2,1H3
• InChIKey: LRRQOVAYFKDRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-(2-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0843277
• LogD (pH = 7.4): 2.3568158
• Log P: 3.3923779
• Molar Refractivity: 126.1986 cm^3
• Polarizability: 49.870518 Å^3
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -3.72
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 9