3-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 715239
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C17H16N4O4/c1-12-5-2-3-7-14(12)24-17-13(6-4-8-18-17)9-19-15(22)10-21-11-16(23)25-20-21/h2-8,11H,9-10H2,1H3,(H-,19,20,22,23)
• InChIKey: FPMWMOLYBYAANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-[2-({[2-(2-methylphenoxy)-3-pyridinyl]methyl}amino)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7522562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1031477
• LogD (pH = 7.4): -2.1030962
• Log P: -3.3725393
• Molar Refractivity: 120.4511 cm^3
• Polarizability: 33.62061 Å^3
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.34
• LOG S: -2.83
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 7