N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 457477
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-4-7-17(8-14(13)2)27-12-18-10-20(24-28-18)21(26)25(3)11-16-9-19(23-22-16)15-5-6-15/h4,7-10,15H,5-6,11-12H2,1-3H3,(H,22,23)
• InChIKey: RAUFKFKTYVVJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.268618
• LogD (pH = 7.4): 3.2687378
• Log P: 3.2687395
• Molar Refractivity: 107.1564 cm^3
• Polarizability: 39.615215 Å^3
• Polar Surface Area: 84.25 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: 2.74
• LOG S: -5.93
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 7