2-[(3-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 501479
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: n1c(oc2c1ccc(C(=O)NCC(CO)(C)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: OCC(CNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C20H21ClN2O3/c1-20(2,12-24)11-22-19(25)14-6-7-16-17(10-14)26-18(23-16)9-13-4-3-5-15(21)8-13/h3-8,10,24H,9,11-12H2,1-2H3,(H,22,25)
• InChIKey: PJQOARWUPWXBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.297161
• LogD (pH = 7.4): 3.2971637
• Log P: 3.297164
• Molar Refractivity: 100.5826 cm^3
• Polarizability: 39.703823 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.8
• LOG S: -5.33
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6