4-fluoro-N-{2-[(2-propyl-1,3-thiazol-4-yl)formamido]ethyl}benzamide

• ChemBase ID: 536965
• Molecular Formular: C16H18FN3O2S
• Molecular Mass: 335.3964232
• Monoisotopic Mass: 335.11037605
• SMILES: c1(nc(sc1)CCC)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2S/c1-2-3-14-20-13(10-23-14)16(22)19-9-8-18-15(21)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: YCTCTXQRBWDUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{2-[(2-propyl-1,3-thiazol-4-yl)formamido]ethyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{2-[(2-propyl-1,3-thiazol-4-yl)formamido]ethyl}benzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.367775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3791113
• LogD (pH = 7.4): 2.3791137
• Log P: 2.3791137
• Molar Refractivity: 86.8186 cm^3
• Polarizability: 32.27024 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -3.76