3,5-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase ID: 324063
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3)c3cnccc3)C2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1Oc2c(C1)cc(cc2)c1cccnc1
• InChI: InChI=1S/C20H19N3O3/c1-12-19(13(2)26-23-12)20(24)22-11-17-9-16-8-14(5-6-18(16)25-17)15-4-3-7-21-10-15/h3-8,10,17H,9,11H2,1-2H3,(H,22,24)
• InChIKey: FZUCVDVTFMSXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide
• Synonyms: 3,5-dimethyl-N-{[5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8543319
• LogD (pH = 7.4): 1.9154441
• Log P: 1.9162972
• Molar Refractivity: 97.7276 cm^3
• Polarizability: 37.781807 Å^3
• Polar Surface Area: 77.25 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: 2.04
• LOG S: -5.43
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4