N-(2,3-dihydro-1H-inden-1-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 781993
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13-6-8-15(11-21-13)25-12-16-10-19(23-26-16)20(24)22-18-9-7-14-4-2-3-5-17(14)18/h2-6,8,10-11,18H,7,9,12H2,1H3,(H,22,24)
• InChIKey: IKTWWUADSUTNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2584436
• LogD (pH = 7.4): 2.463714
• Log P: 2.467156
• Molar Refractivity: 96.6844 cm^3
• Polarizability: 36.526405 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -5.34
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5