methyl(3-methylbut-2-en-1-yl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 498110
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n1c(cc(o1)CN(CC=C(C)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)CC=C(C)C
• InChI: InChI=1S/C15H19N3O/c1-12(2)6-8-18(3)11-14-9-15(17-19-14)13-5-4-7-16-10-13/h4-7,9-10H,8,11H2,1-3H3
• InChIKey: PXTMYCNOZKPPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(3-methylbut-2-en-1-yl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl(3-methylbut-2-en-1-yl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• Synonyms: N,3-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2-buten-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10447321
• LogD (pH = 7.4): 1.8455858
• Log P: 2.3758385
• Molar Refractivity: 77.6457 cm^3
• Polarizability: 30.575165 Å^3
• Polar Surface Area: 42.16 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: 2.22
• LOG S: -1.97
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5