N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 574467
• Molecular Formular: C16H15N3O2S2
• Molecular Mass: 345.4392
• Monoisotopic Mass: 345.06056874
• SMILES: s1c(C(=O)NCc2cc3c(nsn3)cc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H15N3O2S2/c20-16(15-6-5-14(22-15)13-2-1-7-21-13)17-9-10-3-4-11-12(8-10)19-23-18-11/h3-6,8,13H,1-2,7,9H2,(H,17,20)
• InChIKey: MWFPWMWKFNFWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3023262
• LogD (pH = 7.4): 3.3023262
• Log P: 3.3023264
• Molar Refractivity: 90.5804 cm^3
• Polarizability: 35.080574 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.86
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4