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

• ChemBase ID: 711156
• Molecular Formular: C20H32N2O3S
• Molecular Mass: 380.54468
• Monoisotopic Mass: 380.21336389
• SMILES: N(Cc1cc(OCC(CN2CCOCC2)O)ccc1)(C1CCSCC1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN(C1CCSCC1)C
• InChI: InChI=1S/C20H32N2O3S/c1-21(18-5-11-26-12-6-18)14-17-3-2-4-20(13-17)25-16-19(23)15-22-7-9-24-10-8-22/h2-4,13,18-19,23H,5-12,14-16H2,1H3
• InChIKey: MOHZMWILRNFHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[methyl(thian-4-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{[methyl(thian-4-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)-3-morpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7197225
• LogD (pH = 7.4): -0.26292986
• Log P: 1.7794406
• Molar Refractivity: 108.5731 cm^3
• Polarizability: 42.75077 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -2.91
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8