5-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 374907
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NCCNc1nccc(c1)C)[O-]
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C15H15N5O3/c1-10-4-5-16-14(8-10)17-6-7-18-15(21)11-2-3-13-12(9-11)19-23-20(13)22/h2-5,8-9H,6-7H2,1H3,(H,16,17)(H,18,21)
• InChIKey: HGIMAJOHGFYNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1229031
• LogD (pH = 7.4): 0.1425151
• Log P: 0.444
• Molar Refractivity: 107.393 cm^3
• Polarizability: 31.60796 Å^3
• Polar Surface Area: 106.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.68
• Polar Surface Area: 106.99 Å^2
• Rotatable Bonds: 5