N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]quinoxaline-5-carboxamide

• ChemBase ID: 842471
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: n1nc2c(n1CCCNC(=O)c1c3nccnc3ccc1)cccc2
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H16N6O/c25-18(13-5-3-7-15-17(13)20-11-10-19-15)21-9-4-12-24-16-8-2-1-6-14(16)22-23-24/h1-3,5-8,10-11H,4,9,12H2,(H,21,25)
• InChIKey: VGNUQFFGIMTFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]quinoxaline-5-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]quinoxaline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6867797
• LogD (pH = 7.4): 1.6867876
• Log P: 1.6867877
• Molar Refractivity: 103.596 cm^3
• Polarizability: 37.466125 Å^3
• Polar Surface Area: 85.59 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: 2.57
• LOG S: -4.93
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5