2-(4-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}morpholin-3-yl)acetamide

• ChemBase ID: 344707
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(ncc(s1)CN1C(CC(=O)N)COCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CCOCC1CC(=O)N
• InChI: InChI=1S/C17H21N3O3S/c1-22-14-4-2-3-12(7-14)17-19-9-15(24-17)10-20-5-6-23-11-13(20)8-16(18)21/h2-4,7,9,13H,5-6,8,10-11H2,1H3,(H2,18,21)
• InChIKey: JULUBOJULVZWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}morpholin-3-yl)acetamide
• IUPAC Traditional name: 2-(4-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}morpholin-3-yl)acetamide
• Synonyms: 2-(4-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07411775
• LogD (pH = 7.4): 1.23899
• Log P: 1.3222938
• Molar Refractivity: 102.5089 cm^3
• Polarizability: 36.49943 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.72
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6