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

• ChemBase ID: 447899
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCC2OCCCC2)cc1
• Canonical SMILES: C1CCC(OC1)CNc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-2-6-16(7-3-1)26-14-19-23-20(27-24-19)15-9-10-18(21-12-15)22-13-17-8-4-5-11-25-17/h1-3,6-7,9-10,12,17H,4-5,8,11,13-14H2,(H,21,22)
• InChIKey: CUROHDZJIBQCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.440393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4132094
• LogD (pH = 7.4): 3.5295799
• Log P: 3.5312967
• Molar Refractivity: 113.5683 cm^3
• Polarizability: 39.086678 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: 3.33
• LOG S: -5.13
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 7