1-(2-methoxy-4-{[(propan-2-yl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 487484
• Molecular Formular: C18H30N2O3S
• Molecular Mass: 354.5074
• Monoisotopic Mass: 354.19771383
• SMILES: N1(CC(COc2c(cc(CNC(C)C)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNC(C)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C18H30N2O3S/c1-14(2)19-11-15-4-5-17(18(10-15)22-3)23-13-16(21)12-20-6-8-24-9-7-20/h4-5,10,14,16,19,21H,6-9,11-13H2,1-3H3
• InChIKey: WECRJSDZEOXDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.078814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6549382
• LogD (pH = 7.4): -0.92656887
• Log P: 1.7391034
• Molar Refractivity: 100.7415 cm^3
• Polarizability: 39.78168 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -2.03