5-(2-methylpropyl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 322938
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1Oc2c(c3ncccc3)cccc2C1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccn1)C
• InChI: InChI=1S/C22H23N3O3/c1-14(2)10-16-12-20(25-28-16)22(26)24-13-17-11-15-6-5-7-18(21(15)27-17)19-8-3-4-9-23-19/h3-9,12,14,17H,10-11,13H2,1-2H3,(H,24,26)
• InChIKey: YGRCTJQBVUJERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methylpropyl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-isobutyl-N-{[7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3790245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.804662
• LogD (pH = 7.4): 3.8106568
• Log P: 3.8107378
• Molar Refractivity: 106.0657 cm^3
• Polarizability: 41.55579 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -6.1
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5