3-[(2-chloro-5-acetamidophenyl)formamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 488441
• Molecular Formular: C15H15ClN4O3S
• Molecular Mass: 366.8226
• Monoisotopic Mass: 366.05533904
• SMILES: c1(C(=O)NCCC(=O)Nc2nccs2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C15H15ClN4O3S/c1-9(21)19-10-2-3-12(16)11(8-10)14(23)17-5-4-13(22)20-15-18-6-7-24-15/h2-3,6-8H,4-5H2,1H3,(H,17,23)(H,19,21)(H,18,20,22)
• InChIKey: HYKVRCHKGQHEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-5-acetamidophenyl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[(2-chloro-5-acetamidophenyl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3816546
• LogD (pH = 7.4): 1.3814809
• Log P: 1.381658
• Molar Refractivity: 93.4439 cm^3
• Polarizability: 34.192177 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -2.54
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6