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

• ChemBase ID: 864440
• Molecular Formular: C24H21ClN2O2
• Molecular Mass: 404.88874
• Monoisotopic Mass: 404.1291556
• SMILES: n1c(oc2c1ccc(C(=O)N(CCc1ccccc1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H21ClN2O2/c1-27(13-12-17-6-3-2-4-7-17)24(28)19-10-11-21-22(16-19)29-23(26-21)15-18-8-5-9-20(25)14-18/h2-11,14,16H,12-13,15H2,1H3
• InChIKey: LGLFTURNWCXMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.192439
• LogD (pH = 7.4): 5.1924415
• Log P: 5.1924415
• Molar Refractivity: 114.9299 cm^3
• Polarizability: 44.99915 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.82
• LOG S: -6.61
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6