2-{[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}benzonitrile

• ChemBase ID: 578059
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1c(cc(o1)CN(Cc1c(C#N)cccc1)C)C(C)C
• Canonical SMILES: N#Cc1ccccc1CN(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C16H19N3O/c1-12(2)16-8-15(20-18-16)11-19(3)10-14-7-5-4-6-13(14)9-17/h4-8,12H,10-11H2,1-3H3
• InChIKey: SHKCXRYTVWGBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}benzonitrile
• IUPAC Traditional name: 2-({[(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)benzonitrile
• Synonyms: 2-{[[(3-isopropylisoxazol-5-yl)methyl](methyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3805513
• LogD (pH = 7.4): 3.128387
• Log P: 3.1546507
• Molar Refractivity: 80.0473 cm^3
• Polarizability: 30.223642 Å^3
• Polar Surface Area: 53.06 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: 2.48
• LOG S: -2.54
• Polar Surface Area: 53.06 Å^2
• Rotatable Bonds: 5