N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 737268
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1nc2c(n1CCCNC(=O)c1cc3nc(c(nc3cc1)C)C)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c1-13-14(2)23-18-12-15(8-9-16(18)22-13)20(27)21-10-5-11-26-19-7-4-3-6-17(19)24-25-26/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,27)
• InChIKey: YLWUFIHWDQSNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9494468
• LogD (pH = 7.4): 1.949527
• Log P: 1.9495281
• Molar Refractivity: 112.779 cm^3
• Polarizability: 40.991013 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: 2.39
• LOG S: -4.98
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5