3,6-dimethyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 845444
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCCn1nncc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H18N4O2/c1-11-4-5-13-12(2)15(22-14(13)10-11)16(21)17-6-3-8-20-9-7-18-19-20/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,21)
• InChIKey: CMMRRFOAWILHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[3-(1,2,3-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0621867
• LogD (pH = 7.4): 2.062194
• Log P: 2.0621943
• Molar Refractivity: 95.0489 cm^3
• Polarizability: 32.122063 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: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.55
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5