1-({3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one

• ChemBase ID: 846855
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(noc1CN1C(=O)CCCCC1)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)CN1CCCCCC1=O
• InChI: InChI=1S/C17H21N3O3/c21-11-9-13-5-7-14(8-6-13)17-18-15(23-19-17)12-20-10-3-1-2-4-16(20)22/h5-8,21H,1-4,9-12H2
• InChIKey: YAOXZWIKRQCNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one
• IUPAC Traditional name: 1-({3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one
• Synonyms: 1-({3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.822977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0954163
• LogD (pH = 7.4): 2.0954163
• Log P: 2.0954163
• Molar Refractivity: 97.8943 cm^3
• Polarizability: 33.31818 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -2.18
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5