N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 834964
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: n1nc(sc1CNC(=O)c1cc2nc(c(nc2cc1)C)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H17N5OS/c1-4-14-20-21-15(23-14)8-17-16(22)11-5-6-12-13(7-11)19-10(3)9(2)18-12/h5-7H,4,8H2,1-3H3,(H,17,22)
• InChIKey: DLHLXXPZRYYBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0323428
• LogD (pH = 7.4): 1.0324203
• Log P: 1.0324214
• Molar Refractivity: 88.9469 cm^3
• Polarizability: 34.37217 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -2.77
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 4