4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase ID: 551114
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N2CC(O)COCC2)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-15-12-23(10-11-26-13-15)20(25)17-9-5-4-8-16(17)19-21-18(22-27-19)14-6-2-1-3-7-14/h1-9,15,24H,10-13H2
• InChIKey: MERXUBGBNGMJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,4-oxazepan-6-ol
• Synonyms: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.525339
• LogD (pH = 7.4): 2.5253391
• Log P: 2.5253391
• Molar Refractivity: 121.0956 cm^3
• Polarizability: 38.627945 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -2.39
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3