4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 862739
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1c(onc1CCOC)C1CN(Cc2c3c(non3)ccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C17H21N5O3/c1-23-9-7-15-18-17(24-20-15)13-5-3-8-22(11-13)10-12-4-2-6-14-16(12)21-25-19-14/h2,4,6,13H,3,5,7-11H2,1H3
• InChIKey: RFLSSSKATDBUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6960941
• LogD (pH = 7.4): 1.0699716
• Log P: 2.292358
• Molar Refractivity: 93.1537 cm^3
• Polarizability: 35.601284 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.38
• LOG S: -1.87
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6