5-[2-(furan-2-yl)azepane-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 513534
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H18N4O2/c22-17(12-7-8-13-14(11-12)19-20-18-13)21-9-3-1-2-5-15(21)16-6-4-10-23-16/h4,6-8,10-11,15H,1-3,5,9H2,(H,18,19,20)
• InChIKey: IOVHOMFZIRJEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(furan-2-yl)azepane-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(furan-2-yl)azepane-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[2-(2-furyl)-1-azepanyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.202503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7378554
• LogD (pH = 7.4): 2.6768157
• Log P: 2.7386963
• Molar Refractivity: 86.3466 cm^3
• Polarizability: 33.37961 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.42
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2