ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine

• ChemBase ID: 528231
• Molecular Formular: C16H22FN3O
• Molecular Mass: 291.3637832
• Monoisotopic Mass: 291.17469056
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(CC1COCC1)CC
• Canonical SMILES: CCN(CC1COCC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H22FN3O/c1-2-20(10-12-6-8-21-11-12)7-5-16-18-14-4-3-13(17)9-15(14)19-16/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,18,19)
• InChIKey: GNERJNYQJIQYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine
• IUPAC Traditional name: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine
• Synonyms: N-ethyl-2-(5-fluoro-1H-benzimidazol-2-yl)-N-(tetrahydrofuran-3-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6342441
• LogD (pH = 7.4): -0.109319106
• Log P: 2.0293648
• Molar Refractivity: 81.0963 cm^3
• Polarizability: 32.274857 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -1.92
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6