3,6-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 741410
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H21N3O4/c1-11-5-6-13-12(2)17(25-15(13)10-11)18(23)20-8-7-16-21-19(26-22-16)14-4-3-9-24-14/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,20,23)
• InChIKey: KHPNIRCPZFATGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.084679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8726258
• LogD (pH = 7.4): 2.8726258
• Log P: 2.8726258
• Molar Refractivity: 96.4533 cm^3
• Polarizability: 36.809566 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -3.64
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 5