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

• ChemBase ID: 563232
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: n1c(scc1CCNC(=O)CC(c1ccc(cc1)C)c1ccccc1)N
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C21H23N3OS/c1-15-7-9-17(10-8-15)19(16-5-3-2-4-6-16)13-20(25)23-12-11-18-14-26-21(22)24-18/h2-10,14,19H,11-13H2,1H3,(H2,22,24)(H,23,25)
• InChIKey: PSJXTMQBNMXHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.615583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9045672
• LogD (pH = 7.4): 3.9628162
• Log P: 3.9636152
• Molar Refractivity: 106.5422 cm^3
• Polarizability: 40.59771 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.14
• LOG S: -4.55
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7