(2,1,3-benzoxadiazol-4-ylmethyl)(methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 724364
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c12c(CN(Cc3cc(no3)C(C)C)C)cccc1non2
• Canonical SMILES: CC(c1noc(c1)CN(Cc1cccc2c1non2)C)C
• InChI: InChI=1S/C15H18N4O2/c1-10(2)14-7-12(20-16-14)9-19(3)8-11-5-4-6-13-15(11)18-21-17-13/h4-7,10H,8-9H2,1-3H3
• InChIKey: KKUHGCPMUDFPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)[(3-isopropyl-1,2-oxazol-5-yl)methyl]methylamine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)[(3-isopropylisoxazol-5-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6369168
• LogD (pH = 7.4): 2.2826257
• Log P: 2.6485772
• Molar Refractivity: 80.4025 cm^3
• Polarizability: 31.035769 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.52
• LOG S: -2.43
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5