N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 818583
• Molecular Formular: C17H15N3O4S
• Molecular Mass: 357.3837
• Monoisotopic Mass: 357.07832698
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H15N3O4S/c21-17(11-3-4-13-14(8-11)23-6-5-22-13)18-10-15-19-16(24-20-15)9-12-2-1-7-25-12/h1-4,7-8H,5-6,9-10H2,(H,18,21)
• InChIKey: ZWCZXEBKQRQQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3626435
• LogD (pH = 7.4): 2.3626435
• Log P: 2.3626435
• Molar Refractivity: 91.7824 cm^3
• Polarizability: 34.13971 Å^3
• Polar Surface Area: 86.48 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: 1.64
• LOG S: -3.21
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5