5-cyclopropyl-N-{[2-(diethylamino)pyridin-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 499048
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ncoc1C1CC1)CC
• InChI: InChI=1S/C17H22N4O2/c1-3-21(4-2)16-13(6-5-9-18-16)10-19-17(22)14-15(12-7-8-12)23-11-20-14/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,22)
• InChIKey: PSEBODJENSWBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.086784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2197485
• LogD (pH = 7.4): 1.8968377
• Log P: 1.9215525
• Molar Refractivity: 89.4086 cm^3
• Polarizability: 32.928387 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -4.16
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4