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

• ChemBase ID: 589419
• Molecular Formular: C17H13N5OS
• Molecular Mass: 335.38302
• Monoisotopic Mass: 335.08408106
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)c1cc2nccnc2cc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nccn2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H13N5OS/c1-22(10-11-2-4-14-16(8-11)21-24-20-14)17(23)12-3-5-13-15(9-12)19-7-6-18-13/h2-9H,10H2,1H3
• InChIKey: KCSWCZDWYMAQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4651554
• LogD (pH = 7.4): 2.4651728
• Log P: 2.465173
• Molar Refractivity: 91.4172 cm^3
• Polarizability: 36.626488 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: 1.1
• LOG S: -3.69
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3