[(3,5-dimethyl-1-benzofuran-2-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase ID: 705957
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1oc2c(c1C)cc(cc2)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H21N3O/c1-11-5-6-15-14(7-11)13(3)16(21-15)9-20(4)10-17-18-8-12(2)19-17/h5-8H,9-10H2,1-4H3,(H,18,19)
• InChIKey: BOUQCQDYIOSONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethyl-1-benzofuran-2-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: [(3,5-dimethyl-1-benzofuran-2-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• Synonyms: 1-(3,5-dimethyl-1-benzofuran-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2857014
• LogD (pH = 7.4): 2.6956043
• Log P: 2.8311496
• Molar Refractivity: 84.8876 cm^3
• Polarizability: 33.481884 Å^3
• Polar Surface Area: 45.06 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: 3.35
• LOG S: -3.07
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4