1-(morpholin-4-yl)-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol

• ChemBase ID: 398720
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: N1(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CCSCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C18H28N2O3S/c21-17(14-19-4-8-22-9-5-19)15-23-18-3-1-2-16(12-18)13-20-6-10-24-11-7-20/h1-3,12,17,21H,4-11,13-15H2
• InChIKey: OBFLGCGDZCIHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-(4-morpholinyl)-3-[3-(4-thiomorpholinylmethyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1631331
• LogD (pH = 7.4): 0.6552941
• Log P: 1.2879392
• Molar Refractivity: 99.4801 cm^3
• Polarizability: 39.068287 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -1.06
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7