3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[1-(1H-imidazol-1-yl)butan-2-yl]propanamide

• ChemBase ID: 350652
• Molecular Formular: C17H22FN3OS
• Molecular Mass: 335.4394832
• Monoisotopic Mass: 335.14676156
• SMILES: n1cn(cc1)CC(NC(=O)CCSCc1ccc(F)cc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3OS/c1-2-16(11-21-9-8-19-13-21)20-17(22)7-10-23-12-14-3-5-15(18)6-4-14/h3-6,8-9,13,16H,2,7,10-12H2,1H3,(H,20,22)
• InChIKey: HXDONXBXAIAMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[1-(1H-imidazol-1-yl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[1-(imidazol-1-yl)butan-2-yl]propanamide
• Synonyms: 3-[(4-fluorobenzyl)thio]-N-[1-(1H-imidazol-1-ylmethyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3294876
• LogD (pH = 7.4): 2.7938564
• Log P: 2.8609524
• Molar Refractivity: 92.2053 cm^3
• Polarizability: 35.39908 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -4.23
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 9