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

• ChemBase ID: 545961
• Molecular Formular: C14H20FN3O
• Molecular Mass: 265.3265032
• Monoisotopic Mass: 265.1590405
• SMILES: n1c2c([nH]c1CCCNC(COC)C)ccc(c2)F
• Canonical SMILES: COCC(NCCCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C14H20FN3O/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: KJMDYNSMAVSRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl](1-methoxypropan-2-yl)amine
• IUPAC Traditional name: [3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl](1-methoxypropan-2-yl)amine
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-(2-methoxy-1-methylethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8138969
• LogD (pH = 7.4): -0.3446797
• Log P: 1.9289947
• Molar Refractivity: 72.6766 cm^3
• Polarizability: 29.320297 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -1.69
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7