2-[(2-fluorophenyl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 495573
• Molecular Formular: C21H18FN3O2S
• Molecular Mass: 395.4499232
• Monoisotopic Mass: 395.11037605
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1c(ncs1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCc1scnc1C
• InChI: InChI=1S/C21H18FN3O2S/c1-13-19(28-12-24-13)8-9-23-21(26)15-6-7-17-18(10-15)27-20(25-17)11-14-4-2-3-5-16(14)22/h2-7,10,12H,8-9,11H2,1H3,(H,23,26)
• InChIKey: DGXWILFIXHFYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4296947
• LogD (pH = 7.4): 3.4300208
• Log P: 3.4300249
• Molar Refractivity: 105.1392 cm^3
• Polarizability: 40.496166 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: 2.99
• LOG S: -4.64
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6