5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 476782
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1[nH]c2c(n1)cccc2C)C)C
• InChI: InChI=1S/C23H24N4O3/c1-14-8-9-15(2)20(10-14)29-13-17-11-19(26-30-17)23(28)27(4)12-21-24-18-7-5-6-16(3)22(18)25-21/h5-11H,12-13H2,1-4H3,(H,24,25)
• InChIKey: OZLQAHJTXBAONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,5-dimethylphenoxy)methyl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.853679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7857075
• LogD (pH = 7.4): 4.12563
• Log P: 4.132599
• Molar Refractivity: 114.9268 cm^3
• Polarizability: 44.14343 Å^3
• Polar Surface Area: 84.25 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: 3.9
• LOG S: -6.44
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6