[2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3-fluorophenyl)propan-2-yl]amine

• ChemBase ID: 520168
• Molecular Formular: C18H20FN3
• Molecular Mass: 297.3699032
• Monoisotopic Mass: 297.16412588
• SMILES: n1c([nH]c2c1cccc2)CCNC(Cc1cc(F)ccc1)C
• Canonical SMILES: CC(Cc1cccc(c1)F)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20FN3/c1-13(11-14-5-4-6-15(19)12-14)20-10-9-18-21-16-7-2-3-8-17(16)22-18/h2-8,12-13,20H,9-11H2,1H3,(H,21,22)
• InChIKey: SLUBUZUZIBFZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3-fluorophenyl)propan-2-yl]amine
• IUPAC Traditional name: [2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3-fluorophenyl)propan-2-yl]amine
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-fluorophenyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.14856958
• LogD (pH = 7.4): 1.2670215
• Log P: 3.7004433
• Molar Refractivity: 86.2457 cm^3
• Polarizability: 34.486923 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.17
• LOG S: -3.07
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 6