2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase ID: 581112
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(onc1C)c1cc(Oc2c(ccc(c2)CN2CCCC2)OC)ncc1
• Canonical SMILES: COc1ccc(cc1Oc1nccc(c1)c1onc(n1)C)CN1CCCC1
• InChI: InChI=1S/C20H22N4O3/c1-14-22-20(27-23-14)16-7-8-21-19(12-16)26-18-11-15(5-6-17(18)25-2)13-24-9-3-4-10-24/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: AOMDBFPQKYZLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC Traditional name: 2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• Synonyms: 2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5341854
• LogD (pH = 7.4): 2.3245857
• Log P: 3.316049
• Molar Refractivity: 113.3444 cm^3
• Polarizability: 39.437885 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.29
• LOG S: -1.97
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 6