2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide

• ChemBase ID: 655205
• Molecular Formular: C16H21F3N6O2
• Molecular Mass: 386.3721496
• Monoisotopic Mass: 386.1678086
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccco1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C16H21F3N6O2/c17-16(18,19)15(12-6-5-9-27-12)20-14(26)11-25-13(21-22-23-25)10-24-7-3-1-2-4-8-24/h5-6,9,15H,1-4,7-8,10-11H2,(H,20,26)
• InChIKey: QUJDDUMZDJJQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8156595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14308025
• LogD (pH = 7.4): 1.263579
• Log P: 1.3565096
• Molar Refractivity: 103.0746 cm^3
• Polarizability: 33.605446 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.23
• LOG S: -2.6
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6