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

• ChemBase ID: 523708
• Molecular Formular: C20H20ClN3OS
• Molecular Mass: 385.9103
• Monoisotopic Mass: 385.10156096
• SMILES: n1c(scc1CCNC(=O)CC(c1c(Cl)cccc1)c1ccccc1)N
• Canonical SMILES: Nc1scc(n1)CCNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C20H20ClN3OS/c21-18-9-5-4-8-16(18)17(14-6-2-1-3-7-14)12-19(25)23-11-10-15-13-26-20(22)24-15/h1-9,13,17H,10-12H2,(H2,22,24)(H,23,25)
• InChIKey: URBZAOLZWFXCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9951906
• LogD (pH = 7.4): 4.0534396
• Log P: 4.0542383
• Molar Refractivity: 106.3058 cm^3
• Polarizability: 40.7027 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: 3.55
• LOG S: -5.04
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7