2-[(2-fluorophenyl)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 626918
• Molecular Formular: C24H22FN3O2
• Molecular Mass: 403.4487832
• Monoisotopic Mass: 403.16960518
• SMILES: n1c(oc2c1ccc(C(=O)NC(Cc1nc(ccc1)C)C)c2)Cc1c(F)cccc1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)Cc1cccc(n1)C
• InChI: InChI=1S/C24H22FN3O2/c1-15-6-5-8-19(26-15)12-16(2)27-24(29)18-10-11-21-22(13-18)30-23(28-21)14-17-7-3-4-9-20(17)25/h3-11,13,16H,12,14H2,1-2H3,(H,27,29)
• InChIKey: ISSTZYUIGMHHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6811693
• LogD (pH = 7.4): 3.86458
• Log P: 3.8675187
• Molar Refractivity: 111.7204 cm^3
• Polarizability: 43.64727 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -6.45
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6