1-(furan-3-ylmethyl)-4-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,2,3-triazole

• ChemBase ID: 729763
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c1(nnn(c1)Cc1cocc1)c1sc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)c1nnn(c1)Cc1cocc1
• InChI: InChI=1S/C16H17N3O2S/c1-2-7-21-14(3-1)16-5-4-15(22-16)13-10-19(18-17-13)9-12-6-8-20-11-12/h4-6,8,10-11,14H,1-3,7,9H2
• InChIKey: PNQXUCUXBCOJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-[5-(oxan-2-yl)thiophen-2-yl]-1,2,3-triazole
• Synonyms: 1-(3-furylmethyl)-4-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.613521
• LogD (pH = 7.4): 3.6135218
• Log P: 3.6135218
• Molar Refractivity: 95.2619 cm^3
• Polarizability: 33.2749 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: 2.66
• LOG S: -3.77
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4