[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase ID: 714998
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc2c(n1CC)cccc2)CN(C(c1nocc1)C)C
• Canonical SMILES: CCn1c(CN(C(c2nocc2)C)C)nc2c1cccc2
• InChI: InChI=1S/C16H20N4O/c1-4-20-15-8-6-5-7-14(15)17-16(20)11-19(3)12(2)13-9-10-21-18-13/h5-10,12H,4,11H2,1-3H3
• InChIKey: RSZUKVYRDRYLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC Traditional name: [(1-ethyl-1,3-benzodiazol-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• Synonyms: N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.161252
• LogD (pH = 7.4): 2.584507
• Log P: 2.5938058
• Molar Refractivity: 82.5098 cm^3
• Polarizability: 32.72089 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -2.66
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5