N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide

• ChemBase ID: 315985
• Molecular Formular: C19H17N5OS
• Molecular Mass: 363.43618
• Monoisotopic Mass: 363.11538119
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H17N5OS/c1-11-12(2)21-17-9-14(5-7-15(17)20-11)19(25)24(3)10-13-4-6-16-18(8-13)23-26-22-16/h4-9H,10H2,1-3H3
• InChIKey: RTOCFXBOJNXNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,3-trimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7278373
• LogD (pH = 7.4): 2.7279124
• Log P: 2.7279134
• Molar Refractivity: 100.6002 cm^3
• Polarizability: 40.154613 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -4.68
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3