N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 638972
• Molecular Formular: C18H18FN3
• Molecular Mass: 295.3540232
• Monoisotopic Mass: 295.14847581
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C18H18FN3/c1-22(15-8-12-4-2-3-5-13(12)9-15)11-18-20-16-7-6-14(19)10-17(16)21-18/h2-7,10,15H,8-9,11H2,1H3,(H,20,21)
• InChIKey: TVKLCACFASALJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine
• Synonyms: 2,3-dihydro-1H-inden-2-yl[(6-fluoro-1H-benzimidazol-2-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8437976
• LogD (pH = 7.4): 2.6128778
• Log P: 3.5295591
• Molar Refractivity: 85.402 cm^3
• Polarizability: 33.750103 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -3.42
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3