ethyl 2-(2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}ethyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 692365
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: c1(nc(sc1)CCNC(=O)CC(=O)Nc1cc(cc(c1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23N3O4S/c1-4-26-19(25)15-11-27-18(22-15)5-6-20-16(23)10-17(24)21-14-8-12(2)7-13(3)9-14/h7-9,11H,4-6,10H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: VLLZXUICBACHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}ethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}ethyl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-[2-({3-[(3,5-dimethylphenyl)amino]-3-oxopropanoyl}amino)ethyl]-1,3-thiazole-4-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.87
• LOG S: -3.63
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 2.7863405
• LogD (pH = 7.4): 2.7863405
• Log P: 2.7863412
• Molar Refractivity: 104.3157 cm^3
• Polarizability: 39.19038 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.156945
• H Acceptors: 4
• H Donor: 2