N-cyclobutyl-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 822550
• Molecular Formular: C19H17FN2O2
• Molecular Mass: 324.3488832
• Monoisotopic Mass: 324.12740601
• SMILES: n1c(oc2c1ccc(C(=O)NC1CCC1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NC1CCC1
• InChI: InChI=1S/C19H17FN2O2/c20-15-7-2-1-4-12(15)11-18-22-16-9-8-13(10-17(16)24-18)19(23)21-14-5-3-6-14/h1-2,4,7-10,14H,3,5-6,11H2,(H,21,23)
• InChIKey: VOIZUZVCQHYEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-cyclobutyl-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: N-cyclobutyl-2-(2-fluorobenzyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.554263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4044192
• LogD (pH = 7.4): 3.4044213
• Log P: 3.4044216
• Molar Refractivity: 87.8894 cm^3
• Polarizability: 34.304493 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -5.22
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4