2-(2-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 404558
• Molecular Formular: C13H13F3N2O3
• Molecular Mass: 302.2491296
• Monoisotopic Mass: 302.08782695
• SMILES: n1c(oc2c1ccc(C(=O)NCC(F)(F)F)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H13F3N2O3/c1-20-5-4-11-18-9-3-2-8(6-10(9)21-11)12(19)17-7-13(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,19)
• InChIKey: YUHZQPBGZQGMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5352311
• LogD (pH = 7.4): 1.5352339
• Log P: 1.535234
• Molar Refractivity: 67.7418 cm^3
• Polarizability: 25.883522 Å^3
• Polar Surface Area: 64.36 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: 1.52
• LOG S: -3.97
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4