N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 572710
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1cnn(CC(=O)NCc2cc3c(OC(C3)(C)C)cc2)c1
• Canonical SMILES: O=C(Cn1cncn1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C15H18N4O2/c1-15(2)6-12-5-11(3-4-13(12)21-15)7-17-14(20)8-19-10-16-9-18-19/h3-5,9-10H,6-8H2,1-2H3,(H,17,20)
• InChIKey: JZOOKXXORWWBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9129404
• LogD (pH = 7.4): 0.91314244
• Log P: 0.91314507
• Molar Refractivity: 90.3814 cm^3
• Polarizability: 29.830214 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.13
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4