N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 354929
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)Cn1ncnc1
• Canonical SMILES: O=C(Cn1cncn1)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C19H19N5O2/c1-13-5-6-17(21-8-13)16-4-2-3-14-7-15(26-19(14)16)9-22-18(25)10-24-12-20-11-23-24/h2-6,8,11-12,15H,7,9-10H2,1H3,(H,22,25)
• InChIKey: LKPDSRREUAXZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6661266
• LogD (pH = 7.4): 1.6816313
• Log P: 1.6818328
• Molar Refractivity: 108.1195 cm^3
• Polarizability: 38.02302 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: 2.31
• LOG S: -4.02
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5