4-[4-(2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)butyl]morpholine

• ChemBase ID: 774575
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(nc(no1)C)C1N(Cc2c(OCCCCN3CCOCC3)cccc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1Cc1ccccc1OCCCCN1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c1-18-23-22(29-24-18)20-8-6-11-26(20)17-19-7-2-3-9-21(19)28-14-5-4-10-25-12-15-27-16-13-25/h2-3,7,9,20H,4-6,8,10-17H2,1H3
• InChIKey: FJRGOBCMEIZWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)butyl]morpholine
• IUPAC Traditional name: 4-[4-(2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)butyl]morpholine
• Synonyms: 4-[4-(2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)butyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.58320385
• LogD (pH = 7.4): 2.2668216
• Log P: 2.7404203
• Molar Refractivity: 114.1339 cm^3
• Polarizability: 43.696415 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.44
• LOG S: -3.19
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 9