5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-propyl-1,2,4-oxadiazole

• ChemBase ID: 823585
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: n1c(onc1CCC)CC1c2c(CC1)cccc2
• Canonical SMILES: CCCc1noc(n1)CC1CCc2c1cccc2
• InChI: InChI=1S/C15H18N2O/c1-2-5-14-16-15(18-17-14)10-12-9-8-11-6-3-4-7-13(11)12/h3-4,6-7,12H,2,5,8-10H2,1H3
• InChIKey: VORYZMJRPPFTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-propyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-propyl-1,2,4-oxadiazole
• Synonyms: 5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-propyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.146508
• LogD (pH = 7.4): 4.1465087
• Log P: 4.1465087
• Molar Refractivity: 72.0776 cm^3
• Polarizability: 26.875053 Å^3
• Polar Surface Area: 38.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.53
• LOG S: -3.98
• Polar Surface Area: 38.92 Å^2