4-{[3-(dimethyl-1,3-thiazol-5-yl)phenyl]methyl}morpholine

• ChemBase ID: 843841
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: c1(c(nc(s1)C)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1nc(c(s1)c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C16H20N2OS/c1-12-16(20-13(2)17-12)15-5-3-4-14(10-15)11-18-6-8-19-9-7-18/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: AOLSOZVSRHTXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(dimethyl-1,3-thiazol-5-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(dimethyl-1,3-thiazol-5-yl)phenyl]methyl}morpholine
• Synonyms: 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0021391
• LogD (pH = 7.4): 2.169626
• Log P: 2.2533011
• Molar Refractivity: 82.8361 cm^3
• Polarizability: 33.276237 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -2.88
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3