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

• ChemBase ID: 527893
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: C(=O)(c1c(cco1)C)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1occc1C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H13N3O2S/c1-9-5-6-19-13(9)14(18)17(2)8-10-3-4-11-12(7-10)16-20-15-11/h3-7H,8H2,1-2H3
• InChIKey: LCLUOFPPWOUUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethylfuran-2-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethylfuran-2-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7130084
• LogD (pH = 7.4): 2.7130084
• Log P: 2.7130084
• Molar Refractivity: 77.4569 cm^3
• Polarizability: 29.547308 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -3.35
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3