1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase ID: 510584
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1nc(cn1Cc1c(cc2c(c1)CCC2)OC)C1COCC1
• Canonical SMILES: COc1cc2CCCc2cc1Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C17H21N3O2/c1-21-17-8-13-4-2-3-12(13)7-15(17)9-20-10-16(18-19-20)14-5-6-22-11-14/h7-8,10,14H,2-6,9,11H2,1H3
• InChIKey: HPJJXVUGUSMZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(oxolan-3-yl)-1,2,3-triazole
• Synonyms: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.858429
• LogD (pH = 7.4): 2.858432
• Log P: 2.8584323
• Molar Refractivity: 95.8626 cm^3
• Polarizability: 32.02786 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -3.2
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4