N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 500141
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: n1c(scc1CCCNC(=O)CC(c1c(C)cccc1)c1ccccc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H25N3OS/c1-16-8-5-6-12-19(16)20(17-9-3-2-4-10-17)14-21(26)24-13-7-11-18-15-27-22(23)25-18/h2-6,8-10,12,15,20H,7,11,13-14H2,1H3,(H2,23,25)(H,24,26)
• InChIKey: WVQPXTOZHHDJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-methylphenyl)-3-phenylpropanamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-methylphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.670816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1899977
• LogD (pH = 7.4): 4.2514305
• Log P: 4.2522764
• Molar Refractivity: 111.2972 cm^3
• Polarizability: 42.440975 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.86
• LOG S: -5.26
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 8