5-[(prop-2-en-1-yl)(propan-2-yl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 494278
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(C(C)C)CC=C)cc2)[O-]
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)no[n+]2[O-])C(C)C
• InChI: InChI=1S/C13H15N3O3/c1-4-7-15(9(2)3)13(17)10-5-6-12-11(8-10)14-19-16(12)18/h4-6,8-9H,1,7H2,2-3H3
• InChIKey: ACPKATHNJAAYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(prop-2-en-1-yl)(propan-2-yl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[isopropyl(prop-2-en-1-yl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-allyl-N-isopropyl-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8900999
• LogD (pH = 7.4): 0.8901
• Log P: 0.8901
• Molar Refractivity: 93.1392 cm^3
• Polarizability: 27.110346 Å^3
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -2.27
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 4