diethyl({2-[2-(3-methyl-1,2-benzoxazol-5-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase ID: 866162
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(n(ccn1)CCN(CC)CC)c1cc2c(noc2cc1)C
• Canonical SMILES: CCN(CCn1ccnc1c1ccc2c(c1)c(C)no2)CC
• InChI: InChI=1S/C17H22N4O/c1-4-20(5-2)10-11-21-9-8-18-17(21)14-6-7-16-15(12-14)13(3)19-22-16/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: ZBHFJDGQTOXIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[2-(3-methyl-1,2-benzoxazol-5-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC Traditional name: diethyl({2-[2-(3-methyl-1,2-benzoxazol-5-yl)imidazol-1-yl]ethyl})amine
• Synonyms: N,N-diethyl-2-[2-(3-methyl-1,2-benzisoxazol-5-yl)-1H-imidazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5764718
• LogD (pH = 7.4): 0.025310952
• Log P: 2.350276
• Molar Refractivity: 98.8886 cm^3
• Polarizability: 35.199955 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -2.58
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6