[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(furan-2-yl)ethyl]methylamine

• ChemBase ID: 386830
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H21N3O/c1-11-7-8-14-17(12(11)2)19-16(18-14)10-20(4)13(3)15-6-5-9-21-15/h5-9,13H,10H2,1-4H3,(H,18,19)
• InChIKey: VMYGSJDNNLWONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(furan-2-yl)ethyl]methylamine
• IUPAC Traditional name: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][1-(furan-2-yl)ethyl]methylamine
• Synonyms: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(2-furyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0440004
• LogD (pH = 7.4): 3.3823183
• Log P: 3.502205
• Molar Refractivity: 84.3429 cm^3
• Polarizability: 33.548 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.074081

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -3.33
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4