2-(4-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 316949
• Molecular Formular: C17H16FN3O3S
• Molecular Mass: 361.3906432
• Monoisotopic Mass: 361.08964061
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)nc(oc1)COc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C17H16FN3O3S/c1-11(16-19-7-8-25-16)21(2)17(22)14-9-24-15(20-14)10-23-13-5-3-12(18)4-6-13/h3-9,11H,10H2,1-2H3
• InChIKey: IFBXLJBSCWQZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4066796
• LogD (pH = 7.4): 2.4068446
• Log P: 2.4068468
• Molar Refractivity: 89.5283 cm^3
• Polarizability: 33.96128 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -3.21
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6