N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 547304
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CNC(=O)Cn1ncnc1
• Canonical SMILES: O=C(Cn1cncn1)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C18H17N5O2/c24-17(10-23-12-19-11-22-23)21-9-14-8-13-4-3-5-15(18(13)25-14)16-6-1-2-7-20-16/h1-7,11-12,14H,8-10H2,(H,21,24)
• InChIKey: CLTRJDVQTLXNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-{[7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7229185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.162131
• LogD (pH = 7.4): 1.1683317
• Log P: 1.1684115
• Molar Refractivity: 103.0783 cm^3
• Polarizability: 36.25962 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -3.58
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5