(1H-imidazol-2-ylmethyl)(methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase ID: 747943
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: n1c([nH]cc1)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)CCCC1CCCO1
• InChI: InChI=1S/C12H21N3O/c1-15(10-12-13-6-7-14-12)8-2-4-11-5-3-9-16-11/h6-7,11H,2-5,8-10H2,1H3,(H,13,14)
• InChIKey: IRZDNYWRVYPMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(methyl)[3-(oxolan-2-yl)propyl]amine
• Synonyms: (1H-imidazol-2-ylmethyl)methyl[3-(tetrahydrofuran-2-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.026007
• LogD (pH = 7.4): 0.48677513
• Log P: 0.86525047
• Molar Refractivity: 64.6472 cm^3
• Polarizability: 25.202578 Å^3
• Polar Surface Area: 41.15 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: 0.69
• LOG S: -0.41
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6