N-(3-hydroxy-2,2-dimethylpropyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 392293
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: n1nc(oc1CCC(=O)NCC(CO)(C)C)CCCc1ccccc1
• Canonical SMILES: OCC(CNC(=O)CCc1nnc(o1)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,14-23)13-20-16(24)11-12-18-22-21-17(25-18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,23H,6,9-14H2,1-2H3,(H,20,24)
• InChIKey: RCCWZRKAIWXBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2,2-dimethylpropyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-(3-hydroxy-2,2-dimethylpropyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-(3-hydroxy-2,2-dimethylpropyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.507421
• LogD (pH = 7.4): 1.5074213
• Log P: 1.5074213
• Molar Refractivity: 97.3181 cm^3
• Polarizability: 36.972095 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -4.12
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 10