N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 427076
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1nc2c(n1CCCNC(=O)c1oc(cc1)COC)cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c1-22-11-12-7-8-15(23-12)16(21)17-9-4-10-20-14-6-3-2-5-13(14)18-19-20/h2-3,5-8H,4,9-11H2,1H3,(H,17,21)
• InChIKey: RCGJXIPARILUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2169756
• LogD (pH = 7.4): 1.2169795
• Log P: 1.2169797
• Molar Refractivity: 96.0391 cm^3
• Polarizability: 32.972984 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.64
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7