1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 494365
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2CC(c3nc(no3)C(C)C)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H25N3O3/c1-12(2)19-22-20(27-23-19)15-6-5-9-24(11-15)21(25)18-14(4)16-8-7-13(3)10-17(16)26-18/h7-8,10,12,15H,5-6,9,11H2,1-4H3
• InChIKey: DLOHNOCEGMZSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.46261
• LogD (pH = 7.4): 4.46261
• Log P: 4.46261
• Molar Refractivity: 104.2556 cm^3
• Polarizability: 39.700024 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -3.94
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3