3,6-dimethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 662342
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1oc2c(c1C)ccc(c2)C)Cn1cncn1
• InChI: InChI=1S/C16H18N4O2/c1-10-4-5-13-12(3)15(22-14(13)6-10)16(21)19-11(2)7-20-9-17-8-18-20/h4-6,8-9,11H,7H2,1-3H3,(H,19,21)
• InChIKey: MFTMQWRSLZIARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.173344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1129277
• LogD (pH = 7.4): 2.1131628
• Log P: 2.1131659
• Molar Refractivity: 95.4194 cm^3
• Polarizability: 32.11727 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: 2.21
• LOG S: -3.26
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4