N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 860600
• Molecular Formular: C16H12N4O2S
• Molecular Mass: 324.35708
• Monoisotopic Mass: 324.06809664
• SMILES: c12c(non1)ccc(c2)CN(C(=O)c1cc2scnc2cc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)scn2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H12N4O2S/c1-20(8-10-2-4-12-14(6-10)19-22-18-12)16(21)11-3-5-13-15(7-11)23-9-17-13/h2-7,9H,8H2,1H3
• InChIKey: STDWNUJOFOWIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4858866
• LogD (pH = 7.4): 2.485959
• Log P: 2.48596
• Molar Refractivity: 86.6899 cm^3
• Polarizability: 34.373276 Å^3
• Polar Surface Area: 72.12 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: 1.47
• LOG S: -3.93
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3