3-[(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)amino]-N-methylbutanamide

• ChemBase ID: 485408
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: c12c(CN(C(CC(=O)NC)C)C)cccc1non2
• Canonical SMILES: CN(C(CC(=O)NC)C)Cc1cccc2c1non2
• InChI: InChI=1S/C13H18N4O2/c1-9(7-12(18)14-2)17(3)8-10-5-4-6-11-13(10)16-19-15-11/h4-6,9H,7-8H2,1-3H3,(H,14,18)
• InChIKey: LJSSDCJNDVKSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)amino]-N-methylbutanamide
• IUPAC Traditional name: 3-[(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)amino]-N-methylbutanamide
• Synonyms: 3-[(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.717116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4734921
• LogD (pH = 7.4): -0.98025453
• Log P: 0.8129698
• Molar Refractivity: 72.5992 cm^3
• Polarizability: 28.5927 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.27
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5