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

• ChemBase ID: 538062
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(noc(c1)CCC)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c1-2-4-14-11-15(20-24-14)17(22)19-12-13-5-3-6-18-16(13)21-7-9-23-10-8-21/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,19,22)
• InChIKey: QWSRAPCSRFWTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.342353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2898
• LogD (pH = 7.4): 1.9334247
• Log P: 1.9554119
• Molar Refractivity: 91.6501 cm^3
• Polarizability: 33.65346 Å^3
• Polar Surface Area: 80.49 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: 1.81
• LOG S: -4.01
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4