N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 350229
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-3-13(15-4-5-17-20(15)2)18-16(22)14-10-12(24-19-14)11-21-6-8-23-9-7-21/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,18,22)
• InChIKey: FBEQRSVCJHBHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(2-methylpyrazol-3-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.319511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28134304
• LogD (pH = 7.4): 0.4496535
• Log P: 0.45228705
• Molar Refractivity: 100.9341 cm^3
• Polarizability: 33.6034 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.41
• LOG S: -1.74
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6