(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 746983
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c12c(non1)ccc(c2)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H16N4O/c1-11(13-5-3-4-8-16-13)19(2)10-12-6-7-14-15(9-12)18-20-17-14/h3-9,11H,10H2,1-2H3
• InChIKey: LXORQAOOIVKMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)[1-(pyridin-2-yl)ethyl]amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)methyl(1-pyridin-2-ylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.64418054
• LogD (pH = 7.4): 2.177093
• Log P: 2.4217021
• Molar Refractivity: 77.1049 cm^3
• Polarizability: 30.562483 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -0.7
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4