methyl[(4-methyl-1H-imidazol-2-yl)methyl][(5-propylfuran-2-yl)methyl]amine

• ChemBase ID: 687485
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: n1c([nH]cc1C)CN(Cc1oc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(o1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C14H21N3O/c1-4-5-12-6-7-13(18-12)9-17(3)10-14-15-8-11(2)16-14/h6-8H,4-5,9-10H2,1-3H3,(H,15,16)
• InChIKey: FVHUSDQJUKWRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(5-propylfuran-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(5-propylfuran-2-yl)methyl]amine
• Synonyms: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-[(5-propyl-2-furyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8985135
• LogD (pH = 7.4): 1.9034132
• Log P: 1.9520813
• Molar Refractivity: 72.7522 cm^3
• Polarizability: 27.858799 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -2.43
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 6