2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(furan-2-yl)ethyl]acetamide

• ChemBase ID: 430515
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCc1occc1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCCc1ccco1
• InChI: InChI=1S/C14H14N4O2/c19-14(15-8-7-11-4-3-9-20-11)10-18-16-12-5-1-2-6-13(12)17-18/h1-6,9H,7-8,10H2,(H,15,19)
• InChIKey: FFQBVIGCDSAYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(furan-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[2-(furan-2-yl)ethyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(2-furyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.225979
• LogD (pH = 7.4): 1.2259794
• Log P: 1.2259794
• Molar Refractivity: 84.2686 cm^3
• Polarizability: 28.796932 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -2.9
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5