N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 486696
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: c1(nc(cs1)CNC(=O)CC(c1c(C)cccc1)c1ccccc1)N(C)C
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C22H25N3OS/c1-16-9-7-8-12-19(16)20(17-10-5-4-6-11-17)13-21(26)23-14-18-15-27-22(24-18)25(2)3/h4-12,15,20H,13-14H2,1-3H3,(H,23,26)
• InChIKey: GMDCLDREERGATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-methylphenyl)-3-phenylpropanamide
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-methylphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.19
• LOG S: -4.69
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 111.571 cm^3
• Polarizability: 42.44013 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.446023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6631584
• LogD (pH = 7.4): 4.663567
• Log P: 4.6635723