N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 850842
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CCC)Cc1nccn1C
• InChI: InChI=1S/C14H20N4O3/c1-3-4-11-9-12(16-21-11)14(20)18(7-8-19)10-13-15-5-6-17(13)2/h5-6,9,19H,3-4,7-8,10H2,1-2H3
• InChIKey: RFOTZHJHKRFIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1475193
• LogD (pH = 7.4): 0.38337162
• Log P: 0.40102994
• Molar Refractivity: 78.3579 cm^3
• Polarizability: 28.99519 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.04
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 7