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

• ChemBase ID: 660194
• Molecular Formular: C14H18FN3O
• Molecular Mass: 263.3106232
• Monoisotopic Mass: 263.14339043
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CC1COCC1
• InChI: InChI=1S/C14H18FN3O/c1-18(7-10-4-5-19-9-10)8-14-16-12-3-2-11(15)6-13(12)17-14/h2-3,6,10H,4-5,7-9H2,1H3,(H,16,17)
• InChIKey: AHJMDZFVKSQSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)(oxolan-3-ylmethyl)amine
• IUPAC Traditional name: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)(oxolan-3-ylmethyl)amine
• Synonyms: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0624671
• LogD (pH = 7.4): 0.7010177
• Log P: 1.435544
• Molar Refractivity: 71.6483 cm^3
• Polarizability: 28.670607 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -1.52
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4