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

• ChemBase ID: 367333
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCCN2CCCC2)cc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)c1ccc(nc1)NCCN1CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-2-6-17(7-3-1)26-15-19-23-20(27-24-19)16-8-9-18(22-14-16)21-10-13-25-11-4-5-12-25/h1-3,6-9,14H,4-5,10-13,15H2,(H,21,22)
• InChIKey: RRUIDZMLIQQCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyridin-2-amine
• Synonyms: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1-pyrrolidinyl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.394552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11466738
• LogD (pH = 7.4): 1.8742852
• Log P: 3.1702802
• Molar Refractivity: 116.2727 cm^3
• Polarizability: 39.91516 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -3.93
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 8