[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl][1-(methylsulfanyl)propan-2-yl]amine

• ChemBase ID: 706629
• Molecular Formular: C14H20FN3S
• Molecular Mass: 281.3921032
• Monoisotopic Mass: 281.13619688
• SMILES: n1c2c([nH]c1CCCNC(CSC)C)ccc(c2)F
• Canonical SMILES: CSCC(NCCCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C14H20FN3S/c1-10(9-19-2)16-7-3-4-14-17-12-6-5-11(15)8-13(12)18-14/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,17,18)
• InChIKey: DIXQPSYLPCASQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl][1-(methylsulfanyl)propan-2-yl]amine
• IUPAC Traditional name: [3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl][1-(methylsulfanyl)propan-2-yl]amine
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[1-methyl-2-(methylthio)ethyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618299
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0018575
• LogD (pH = 7.4): 0.2750488
• Log P: 2.7683394
• Molar Refractivity: 78.759 cm^3
• Polarizability: 31.692757 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.59
• LOG S: -2.46
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 7