(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 504294
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c12c(CN(Cc3nocc3)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1nocc1
• InChI: InChI=1S/C12H12N4O2/c1-16(8-10-5-6-17-13-10)7-9-3-2-4-11-12(9)15-18-14-11/h2-6H,7-8H2,1H3
• InChIKey: IHJVUOODQVLYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)(isoxazol-3-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11711976
• LogD (pH = 7.4): 1.337969
• Log P: 1.4351556
• Molar Refractivity: 66.2099 cm^3
• Polarizability: 25.597343 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.18
• LOG S: -0.98
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4