methyl 3-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamido}azepane-1-carboxylate

• ChemBase ID: 474797
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(nc(on1)CCCC(=O)NC1CN(C(=O)OC)CCCC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O4/c1-15-8-3-4-10-17(15)20-23-19(29-24-20)12-7-11-18(26)22-16-9-5-6-13-25(14-16)21(27)28-2/h3-4,8,10,16H,5-7,9,11-14H2,1-2H3,(H,22,26)
• InChIKey: YLTBXDOYMKYOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamido}azepane-1-carboxylate
• IUPAC Traditional name: methyl 3-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamido}azepane-1-carboxylate
• Synonyms: methyl 3-({4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}amino)azepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.124614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.293208
• LogD (pH = 7.4): 3.293208
• Log P: 3.293208
• Molar Refractivity: 119.5064 cm^3
• Polarizability: 41.98528 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -4.29
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7