N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(morpholin-3-yl)acetamide

• ChemBase ID: 532031
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1c(csc1C)c1cc(NC(=O)CC2NCCOC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1csc(n1)C)CC1COCCN1
• InChI: InChI=1S/C16H19N3O2S/c1-11-18-15(10-22-11)12-3-2-4-13(7-12)19-16(20)8-14-9-21-6-5-17-14/h2-4,7,10,14,17H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: QTCUEELPAWTCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(morpholin-3-yl)acetamide
• Synonyms: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.876154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6763184
• LogD (pH = 7.4): 1.0406278
• Log P: 1.6126193
• Molar Refractivity: 86.9127 cm^3
• Polarizability: 34.54119 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.04
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4