1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-ethylfuran-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 713485
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(nnn(c1)CC1c2c(CCO1)cccc2)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)CC1OCCc2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c1-2-14-7-8-17(23-14)16-11-21(20-19-16)12-18-15-6-4-3-5-13(15)9-10-22-18/h3-8,11,18H,2,9-10,12H2,1H3
• InChIKey: LLWCXOHUDICCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-ethylfuran-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-ethylfuran-2-yl)-1,2,3-triazole
• Synonyms: 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(5-ethyl-2-furyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.612789
• LogD (pH = 7.4): 3.6127892
• Log P: 3.6127892
• Molar Refractivity: 98.7831 cm^3
• Polarizability: 34.455196 Å^3
• Polar Surface Area: 53.08 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: 3.56
• LOG S: -4.5
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4