5-(3-acetylphenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 741221
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC1CNCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NCC1CNCC1
• InChI: InChI=1S/C18H21N3O4/c1-12(22)14-3-2-4-15(7-14)24-11-16-8-17(21-25-16)18(23)20-10-13-5-6-19-9-13/h2-4,7-8,13,19H,5-6,9-11H2,1H3,(H,20,23)
• InChIKey: JRWKFAUGXAKQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-(pyrrolidin-3-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6965797
• LogD (pH = 7.4): -2.5813253
• Log P: 0.29889888
• Molar Refractivity: 92.7338 cm^3
• Polarizability: 35.045067 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.04
• LOG S: -3.05
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7