3-(2-amino-1,3-thiazol-4-yl)-1-(2-benzylmorpholin-4-yl)propan-1-one

• ChemBase ID: 462806
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: n1c(scc1CCC(=O)N1CC(OCC1)Cc1ccccc1)N
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1)CCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O2S/c18-17-19-14(12-23-17)6-7-16(21)20-8-9-22-15(11-20)10-13-4-2-1-3-5-13/h1-5,12,15H,6-11H2,(H2,18,19)
• InChIKey: UDCVPADNWNFDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-(2-benzylmorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-(2-benzylmorpholin-4-yl)propan-1-one
• Synonyms: 4-[3-(2-benzyl-4-morpholinyl)-3-oxopropyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8772866
• LogD (pH = 7.4): 1.9375769
• Log P: 1.938406
• Molar Refractivity: 90.6528 cm^3
• Polarizability: 34.74665 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.79
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5