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

• ChemBase ID: 487606
• Molecular Formular: C19H17ClN2O2
• Molecular Mass: 340.80348
• Monoisotopic Mass: 340.09785547
• SMILES: n1c(oc2c1ccc(C(=O)NC1CCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NC1CCC1
• InChI: InChI=1S/C19H17ClN2O2/c20-14-4-1-3-12(9-14)10-18-22-16-8-7-13(11-17(16)24-18)19(23)21-15-5-2-6-15/h1,3-4,7-9,11,15H,2,5-6,10H2,(H,21,23)
• InChIKey: GDTDKNLEZGMPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.554695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8657615
• LogD (pH = 7.4): 3.8657641
• Log P: 3.8657641
• Molar Refractivity: 92.4778 cm^3
• Polarizability: 36.5103 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: 4.38
• LOG S: -5.88
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4