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

• ChemBase ID: 574496
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C12H13N3O2S/c16-12(9-3-4-17-7-9)13-6-8-1-2-10-11(5-8)15-18-14-10/h1-2,5,9H,3-4,6-7H2,(H,13,16)
• InChIKey: OIWHYFAETSBCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.570904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1938343
• LogD (pH = 7.4): 1.1938344
• Log P: 1.1938345
• Molar Refractivity: 68.4533 cm^3
• Polarizability: 27.026628 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -2.67
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3