N-(3-chloro-4-propanamidophenyl)-4-(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase ID: 687578
• Molecular Formular: C16H18ClN3O2S
• Molecular Mass: 351.85102
• Monoisotopic Mass: 351.08082551
• SMILES: n1c(C(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)scc1C(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C16H18ClN3O2S/c1-4-14(21)19-12-6-5-10(7-11(12)17)18-15(22)16-20-13(8-23-16)9(2)3/h5-9H,4H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: OMASJWZNVPAUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-4-(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-4-isopropyl-1,3-thiazole-2-carboxamide
• Synonyms: N-[3-chloro-4-(propionylamino)phenyl]-4-isopropyl-1,3-thiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0186477
• LogD (pH = 7.4): 4.018365
• Log P: 4.0186515
• Molar Refractivity: 94.3647 cm^3
• Polarizability: 34.841442 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.49
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5