4-(2,2-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)morpholine

• ChemBase ID: 663249
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1c(onc1c1ncccc1)C1N(CC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC1c1onc(n1)c1ccccn1)(CN1CCOCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-20(2,14-24-10-12-26-13-11-24)15-25-9-5-7-17(25)19-22-18(23-27-19)16-6-3-4-8-21-16/h3-4,6,8,17H,5,7,9-15H2,1-2H3
• InChIKey: IKGCMVSRFUKEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)morpholine
• IUPAC Traditional name: 4-(2,2-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)morpholine
• Synonyms: 4-(2,2-dimethyl-3-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}propyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.49337426
• LogD (pH = 7.4): 1.6747934
• Log P: 2.7481034
• Molar Refractivity: 115.4306 cm^3
• Polarizability: 41.056572 Å^3
• Polar Surface Area: 67.52 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: 1.58
• LOG S: -2.25
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 6