3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase ID: 499764
• Molecular Formular: C17H21FN2OS2
• Molecular Mass: 352.4898432
• Monoisotopic Mass: 352.10793352
• SMILES: n1c(c(sc1)CCCNC(=O)CCSCc1ccc(F)cc1)C
• Canonical SMILES: O=C(CCSCc1ccc(cc1)F)NCCCc1scnc1C
• InChI: InChI=1S/C17H21FN2OS2/c1-13-16(23-12-20-13)3-2-9-19-17(21)8-10-22-11-14-4-6-15(18)7-5-14/h4-7,12H,2-3,8-11H2,1H3,(H,19,21)
• InChIKey: AYLPTTAWUCJJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• Synonyms: 3-[(4-fluorobenzyl)thio]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -4.58
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 9

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.3948972
• LogD (pH = 7.4): 3.3952293
• Log P: 3.3952334
• Molar Refractivity: 95.0286 cm^3
• Polarizability: 36.291267 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.854491
• H Acceptors: 2