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

• ChemBase ID: 747188
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H20N4O2/c1-4-21-10-19-20-15(21)7-8-18-17(22)16-12(3)13-6-5-11(2)9-14(13)23-16/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,22)
• InChIKey: PUBGERKUCSVKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.084806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6895822
• LogD (pH = 7.4): 1.6897421
• Log P: 1.6897441
• Molar Refractivity: 90.2894 cm^3
• Polarizability: 33.885708 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: 1.1
• LOG S: -2.42
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5