5-(2,4-difluorophenoxymethyl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 494859
• Molecular Formular: C21H18F2N4O3
• Molecular Mass: 412.3894264
• Monoisotopic Mass: 412.1346969
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H18F2N4O3/c1-12-3-2-4-16-20(12)26-19(25-16)7-8-24-21(28)17-10-14(30-27-17)11-29-18-6-5-13(22)9-15(18)23/h2-6,9-10H,7-8,11H2,1H3,(H,24,28)(H,25,26)
• InChIKey: NWLWILVWHNBACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.880657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8697367
• LogD (pH = 7.4): 3.390113
• Log P: 3.4044967
• Molar Refractivity: 105.0799 cm^3
• Polarizability: 40.01825 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -6.72
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7