N-(oxan-3-ylmethyl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 362938
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCC2COCCC2)cc1
• Canonical SMILES: C1CCC(CO1)CNc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-2-6-17(7-3-1)26-14-19-23-20(27-24-19)16-8-9-18(22-12-16)21-11-15-5-4-10-25-13-15/h1-3,6-9,12,15H,4-5,10-11,13-14H2,(H,21,22)
• InChIKey: NOCVPDSZNJHUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-ylmethyl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-(oxan-3-ylmethyl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-3-ylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.979977
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.058789
• LogD (pH = 7.4): 3.1803656
• Log P: 3.1821713
• Molar Refractivity: 113.9073 cm^3
• Polarizability: 39.086727 Å^3
• Polar Surface Area: 82.3 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: 3.11
• LOG S: -4.83
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 7