6-methyl-2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 555592
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1c(noc1COCc1nc2c([nH]1)cc(cc2)C)C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C16H18N4O3/c1-10-2-3-12-13(6-10)18-14(17-12)8-22-9-15-19-16(20-23-15)11-4-5-21-7-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18)
• InChIKey: NZUKJIVTJVSGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}methyl)-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-({[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9212301
• LogD (pH = 7.4): 2.0308924
• Log P: 2.0325403
• Molar Refractivity: 84.0796 cm^3
• Polarizability: 32.74383 Å^3
• Polar Surface Area: 86.06 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: 1.72
• LOG S: -2.95
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 5