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

• ChemBase ID: 512917
• Molecular Formular: C14H15FN4O2S
• Molecular Mass: 322.3579032
• Monoisotopic Mass: 322.08997496
• SMILES: n1nc(c(s1)CNC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(NCc1snnc1C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C14H15FN4O2S/c1-9-12(22-19-18-9)8-17-13(20)6-7-16-14(21)10-4-2-3-5-11(10)15/h2-5H,6-8H2,1H3,(H,16,21)(H,17,20)
• InChIKey: KQIYPIZABAKJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.899013
• LogD (pH = 7.4): 0.8990133
• Log P: 0.89901394
• Molar Refractivity: 81.0386 cm^3
• Polarizability: 29.845766 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.06
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6