2-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-benzofuran-5-carboxamide

• ChemBase ID: 845374
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: n1cnn(c1)CC(NC(=O)c1cc2cc(oc2cc1)C)C
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)cc(o2)C)Cn1cncn1
• InChI: InChI=1S/C15H16N4O2/c1-10(7-19-9-16-8-17-19)18-15(20)12-3-4-14-13(6-12)5-11(2)21-14/h3-6,8-10H,7H2,1-2H3,(H,18,20)
• InChIKey: CJINQLGOAJNHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-benzofuran-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.90368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.365645
• LogD (pH = 7.4): 1.3658803
• Log P: 1.3658832
• Molar Refractivity: 90.6092 cm^3
• Polarizability: 30.34632 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.43
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4