N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase ID: 411481
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: n1c(onc1CNC(=O)COCc1nc2c([nH]1)cc(cc2)C)c1occc1
• Canonical SMILES: O=C(NCc1noc(n1)c1ccco1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H17N5O4/c1-11-4-5-12-13(7-11)21-16(20-12)9-25-10-17(24)19-8-15-22-18(27-23-15)14-3-2-6-26-14/h2-7H,8-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: JJWXKQHOZNSYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.311972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7580693
• LogD (pH = 7.4): 1.8677202
• Log P: 1.869377
• Molar Refractivity: 105.9392 cm^3
• Polarizability: 37.562965 Å^3
• Polar Surface Area: 119.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.1
• LOG S: -3.67
• Polar Surface Area: 119.07 Å^2
• Rotatable Bonds: 7