5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine

• ChemBase ID: 821472
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(onc1COC)c1cnc(N2C(c3cc(OC)ccc3)CCC2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O3/c1-25-13-18-22-20(27-23-18)15-8-9-19(21-12-15)24-10-4-7-17(24)14-5-3-6-16(11-14)26-2/h3,5-6,8-9,11-12,17H,4,7,10,13H2,1-2H3
• InChIKey: WZPDTGRFNMQFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine
• IUPAC Traditional name: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine
• Synonyms: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6170745
• LogD (pH = 7.4): 3.6869903
• Log P: 3.6879623
• Molar Refractivity: 113.7257 cm^3
• Polarizability: 39.08127 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: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -3.06
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 4