3-[(4-fluorophenyl)formamido]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase ID: 720744
• Molecular Formular: C16H18FN3O2S
• Molecular Mass: 335.3964232
• Monoisotopic Mass: 335.11037605
• SMILES: n1c(c(sc1)CCNC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(NCCc1scnc1C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2S/c1-11-14(23-10-20-11)6-8-18-15(21)7-9-19-16(22)12-2-4-13(17)5-3-12/h2-5,10H,6-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: LYYFWVIWIUZVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• Synonyms: 4-fluoro-N-(3-{[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2574022
• LogD (pH = 7.4): 1.2577261
• Log P: 1.2577302
• Molar Refractivity: 86.8144 cm^3
• Polarizability: 32.45913 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.93
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7