{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 346223
• Molecular Formular: C14H14Cl2N2O2S
• Molecular Mass: 345.24416
• Monoisotopic Mass: 344.01530406
• SMILES: c1(nc(cs1)CO)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: OCc1csc(n1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H14Cl2N2O2S/c15-11-2-1-9(5-12(11)16)13-6-18(3-4-20-13)14-17-10(7-19)8-21-14/h1-2,5,8,13,19H,3-4,6-7H2
• InChIKey: LWSJMZUCPIDEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.4289 cm^3
• Polarizability: 32.497482 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.98868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5120845
• LogD (pH = 7.4): 3.512281
• Log P: 3.5122836

供应商提供(Chembridge)

• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.17